2-chloro-1,3-benzothiazole

2-Chloro-1H-benzo[d]thiazole
2-Chlorobenzo[d]thiazole
2-Chlorobenzothiazole
Benzothiazole, 1-chloro-
Benzothiazole, 2-chloro-

Property	Value
InChI2D key string chemrof:inchi2d_key_string	BSQLQMLFTHJVKS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C7H4ClNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
IUPAC name chemrof:IUPAC_name	2-chloro-1,3-benzothiazole
Molecular formula chemrof:molecular_formula	C7H4ClNS
Molecular mass chemrof:molecular_mass	169.636
Monoisotopic mass chemrof:monoisotopic_mass	168.975298
SMILES string chemrof:smiles_string	Clc1nc2ccccc2s1

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource	URL	Recorded by
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=615-20-3	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.009.469	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID2052289	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8442	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL4559874	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/FN1T1Y0P5P	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J41.959A	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/11987	enrich_references.pubchem_compound
PubChem	https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=019691	enrich_references.pubchem_identifier_url
Wikidata	https://www.wikidata.org/wiki/Q27278083	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
a34b9810-1bf2-43e8-8f2a-9f26874fb55b	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
4773aad4-ce68-490f-a39d-5f5fd97f2c93	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
991c322e-c6b5-4c3e-adcd-49731cd0d977	Environmental → Air → Indoor	EF 3.1	kg	2
0c8d95ac-f3e0-4009-9ed1-87a5c1e43f15	Environmental → Air → Long-term	EF 3.1	kg	0
027685f9-ccfd-44e4-ab6c-7e68342af87b	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
5e077221-dd4e-4539-baed-ef4f22d9a108	Environmental → Air → Unknown	EF 3.1	kg	2
acdbcb52-9dcd-4087-88d6-e489c22ec333	Environmental → Ground → Agricultural	EF 3.1	kg	2
e3ce20e8-8d07-4de6-8785-22d4636b6da0	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
074d919d-24b4-4892-9c4a-255a494d7124	Environmental → Ground → Unknown	EF 3.1	kg	2
b4b034ce-2ac3-4359-aad1-80df9570f985	Environmental → Water → Long-term	EF 3.1	kg	0
61b2268b-4331-4e05-9ad9-61dcf1b868a2	Environmental → Water → Ocean	EF 3.1	kg	2
3a9db2e6-8a6b-44be-8493-90d0a43333df	Environmental → Water → Surface water	EF 3.1	kg	2
8d7dc949-0f5a-4a60-a6ee-cd3c87ccedda	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-bda0fd1ea491ddd9",
  "prefLabel": [
    {
      "@value": "2-chloro-1,3-benzothiazole",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Chloro-1H-benzo[d]thiazole",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:615-20-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=615-20-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Chlorobenzo[d]thiazole",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:615-20-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=615-20-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Chlorobenzothiazole",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:615-20-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=615-20-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzothiazole, 1-chloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:615-20-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=615-20-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzothiazole, 2-chloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:615-20-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=615-20-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H4ClNS"
      ],
      "attested_by": {
        "C7H4ClNS": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:11987"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Clc1nc2ccccc2s1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "BSQLQMLFTHJVKS-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "BSQLQMLFTHJVKS-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:11987"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Clc1nc2ccccc2s1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "Clc1nc2ccccc2s1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-chloro-1,3-benzothiazole"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Clc1nc2ccccc2s1"
          ]
        }
      ],
      "attested_by": {
        "Clc1nc2ccccc2s1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H4ClNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-chloro-1,3-benzothiazole"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Clc1nc2ccccc2s1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H4ClNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-chloro-1,3-benzothiazole"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2-chloro-1,3-benzothiazole"
        ]
      },
      "attested_by": {
        "2-chloro-1,3-benzothiazole": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        169.636
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC=C2C(=C1)N=C(S2)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Clc1nc2ccccc2s1"
          ]
        }
      ],
      "attested_by": {
        "169.636": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        168.975298
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC=C2C(=C1)N=C(S2)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Clc1nc2ccccc2s1"
          ]
        }
      ],
      "attested_by": {
        "168.975298": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J41.959A",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11987;CAS:615-20-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[615-20-3]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.009.469",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11987;CAS:615-20-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[615-20-3]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=615-20-3",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "615-20-3"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID2052289",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11987;CAS:615-20-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[615-20-3]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8442",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11987;CAS:615-20-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[615-20-3]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/FN1T1Y0P5P",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11987;CAS:615-20-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[615-20-3]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/11987",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11987;CAS:615-20-3"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[615-20-3]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=019691",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11987;CAS:615-20-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[615-20-3]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL4559874",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11987;CAS:615-20-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[615-20-3]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27278083",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11987;CAS:615-20-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[615-20-3]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "027685f9-ccfd-44e4-ab6c-7e68342af87b",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "615-20-3"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=615-20-3"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=615-20-3"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "210-415-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=210-415-0"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

2-chloro-1,3-benzothiazole

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard