N-(5-(bis(2-methoxyethyl)amino)-2-((5-nitro-2,1-benzisothiazol-3-yl)azo)phenylacetamide

2,1-Benzisothiazole, acetamide deriv.
5′-[Bis(2-methoxyethyl)amino]-2′-[(5-nitro-2,1-benzisothiazol-3-yl)azo]acetanilide
Acetamide, N-[5-[bis(2-methoxyethyl)amino]-2-[(5-nitro-2,1-benzisothiazol-3-yl)azo]phenyl]-
Acetamide, N-[5-[bis(2-methoxyethyl)amino]-2-[2-(5-nitro-2,1-benzisothiazol-3-yl)diazenyl]phenyl]-
N-[5-[Bis(2-methoxyethyl)amino]-2-[2-(5-nitro-2,1-benzisothiazol-3-yl)diazenyl]phenyl]acetamide

Property	Value
InChI2D key string chemrof:inchi2d_key_string	QBCBEQSWSOZGPB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C21H24N6O5S/c1-14(28)22-20-13-15(26(8-10-31-2)9-11-32-3)4-7-19(20)23-24-21-17-12-16(27(29)30)5-6-18(17)25-33-21/h4-7,12-13H,8-11H2,1-3H3,(H,22,28)
IUPAC name chemrof:IUPAC_name	5′-[Bis(2-methoxyethyl)amino]-2′-[(5-nitro-2,1-benzisothiazol-3-yl)azo]acetanilide
Molecular formula chemrof:molecular_formula	C21H24N6O5S
Molecular mass chemrof:molecular_mass	472.527
Monoisotopic mass chemrof:monoisotopic_mass	472.152889
SMILES string chemrof:smiles_string	COCCN(CCOC)c1ccc(N=Nc2snc3ccc([N+](=O)[O-])cc23)c(NC(C)=O)c1

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=105076-77-5	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.100.425	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID6073023	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J138.322A	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/13643261	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q72469706	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
dde833b0-e884-4edd-99ca-5e184bf51b50	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
704fd17f-f085-43f7-9bbd-e3553bd61993	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
bd85dede-f5eb-4350-ad87-1658938e25d8	Environmental → Air → Indoor	EF 3.1	kg	4
27922546-8f97-49b6-a2a4-1ce0b3c97066	Environmental → Air → Long-term	EF 3.1	kg	0
01ca9a49-08df-4cdf-878c-e0465f5683bf	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
d270350e-8229-4173-a124-d06d7f83275a	Environmental → Air → Unknown	EF 3.1	kg	4
cdaa34d0-1348-49a4-b525-dbcd12b954fe	Environmental → Ground → Agricultural	EF 3.1	kg	4
41804ed1-2bfe-4d8c-a0a9-75a5b947a1ab	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
e8805c3d-6ea0-435a-ba19-cb6fd4fe5bac	Environmental → Ground → Unknown	EF 3.1	kg	4
c0be7fd2-ff4a-48e3-ac18-766ea7759d13	Environmental → Water → Long-term	EF 3.1	kg	0
fb3ca2cf-e605-41de-afd0-0843668056ae	Environmental → Water → Ocean	EF 3.1	kg	4
5656cabb-7a0b-41d6-b960-36bc7930239c	Environmental → Water → Surface water	EF 3.1	kg	4
4d9b984c-7a15-4efe-8b8d-fe39f5a1d9b4	Environmental → Water → Unknown	EF 3.1	kg	4

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-7e4d51d99f309cbe",
  "prefLabel": [
    {
      "@value": "N-(5-(bis(2-methoxyethyl)amino)-2-((5-nitro-2,1-benzisothiazol-3-yl)azo)phenylacetamide",
      "@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": "2,1-Benzisothiazole, acetamide deriv.",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:105076-77-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=105076-77-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5′-[Bis(2-methoxyethyl)amino]-2′-[(5-nitro-2,1-benzisothiazol-3-yl)azo]acetanilide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:105076-77-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=105076-77-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetamide, N-[5-[bis(2-methoxyethyl)amino]-2-[(5-nitro-2,1-benzisothiazol-3-yl)azo]phenyl]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:105076-77-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=105076-77-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetamide, N-[5-[bis(2-methoxyethyl)amino]-2-[2-(5-nitro-2,1-benzisothiazol-3-yl)diazenyl]phenyl]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:105076-77-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=105076-77-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N-[5-[Bis(2-methoxyethyl)amino]-2-[2-(5-nitro-2,1-benzisothiazol-3-yl)diazenyl]phenyl]acetamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:105076-77-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=105076-77-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C21H24N6O5S"
      ],
      "attested_by": {
        "C21H24N6O5S": [
          "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:13643261"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COCCN(CCOC)c1ccc(N=Nc2snc3ccc([N+](=O)[O-])cc23)c(NC(C)=O)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "QBCBEQSWSOZGPB-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "QBCBEQSWSOZGPB-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:13643261"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COCCN(CCOC)c1ccc(N=Nc2snc3ccc([N+](=O)[O-])cc23)c(NC(C)=O)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "COCCN(CCOC)c1ccc(N=Nc2snc3ccc([N+](=O)[O-])cc23)c(NC(C)=O)c1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "5′-[Bis(2-methoxyethyl)amino]-2′-[(5-nitro-2,1-benzisothiazol-3-yl)azo]acetanilide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COCCN(CCOC)c1ccc(N=Nc2snc3ccc([N+](=O)[O-])cc23)c(NC(C)=O)c1"
          ]
        }
      ],
      "attested_by": {
        "COCCN(CCOC)c1ccc(N=Nc2snc3ccc([N+](=O)[O-])cc23)c(NC(C)=O)c1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C21H24N6O5S/c1-14(28)22-20-13-15(26(8-10-31-2)9-11-32-3)4-7-19(20)23-24-21-17-12-16(27(29)30)5-6-18(17)25-33-21/h4-7,12-13H,8-11H2,1-3H3,(H,22,28)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "5′-[Bis(2-methoxyethyl)amino]-2′-[(5-nitro-2,1-benzisothiazol-3-yl)azo]acetanilide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COCCN(CCOC)c1ccc(N=Nc2snc3ccc([N+](=O)[O-])cc23)c(NC(C)=O)c1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C21H24N6O5S/c1-14(28)22-20-13-15(26(8-10-31-2)9-11-32-3)4-7-19(20)23-24-21-17-12-16(27(29)30)5-6-18(17)25-33-21/h4-7,12-13H,8-11H2,1-3H3,(H,22,28)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "5′-[Bis(2-methoxyethyl)amino]-2′-[(5-nitro-2,1-benzisothiazol-3-yl)azo]acetanilide"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "5′-[Bis(2-methoxyethyl)amino]-2′-[(5-nitro-2,1-benzisothiazol-3-yl)azo]acetanilide"
        ]
      },
      "attested_by": {
        "5′-[Bis(2-methoxyethyl)amino]-2′-[(5-nitro-2,1-benzisothiazol-3-yl)azo]acetanilide": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        472.527
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)NC1=C(C=CC(=C1)N(CCOC)CCOC)N=NC2=C3C=C(C=CC3=NS2)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COCCN(CCOC)c1ccc(N=Nc2snc3ccc([N+](=O)[O-])cc23)c(NC(C)=O)c1"
          ]
        }
      ],
      "attested_by": {
        "472.527": [
          "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": [
        472.152889
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)NC1=C(C=CC(=C1)N(CCOC)CCOC)N=NC2=C3C=C(C=CC3=NS2)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COCCN(CCOC)c1ccc(N=Nc2snc3ccc([N+](=O)[O-])cc23)c(NC(C)=O)c1"
          ]
        }
      ],
      "attested_by": {
        "472.152889": [
          "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=J138.322A",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13643261;CAS:105076-77-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[105076-77-5]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.100.425",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13643261;CAS:105076-77-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[105076-77-5]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=105076-77-5",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "105076-77-5"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID6073023",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13643261;CAS:105076-77-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[105076-77-5]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/13643261",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13643261;CAS:105076-77-5"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[105076-77-5]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q72469706",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13643261;CAS:105076-77-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[105076-77-5]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "01ca9a49-08df-4cdf-878c-e0465f5683bf",
    "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": [
        "105076-77-5"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=105076-77-5"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=105076-77-5"
        }
      ],
      "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": [
        "402-430-8"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=402-430-8"
      ],
      "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

N-(5-(bis(2-methoxyethyl)amino)-2-((5-nitro-2,1-benzisothiazol-3-yl)azo)phenylacetamide

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard