<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">99852</id>
  <title nil="true"/>
  <common-name>3-(Benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carbonitrile</common-name>
  <description nil="true"/>
  <cas>70546-25-7</cas>
  <pubchem-id>112424</pubchem-id>
  <chemical-formula>C21H17N3O2S</chemical-formula>
  <weight>375.4</weight>
  <appearance nil="true"/>
  <melting-point nil="true"/>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility nil="true"/>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity nil="true"/>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity nil="true"/>
  <use-source nil="true"/>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2026-04-05T07:10:52Z</created-at>
  <updated-at type="dateTime">2026-08-21T17:56:51Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CCN(CC)C1=CC2=C(C=C1)C(C#N)=C(C1=NC3=C(S1)C=CC=C3)C(=O)O2</moldb-smiles>
  <moldb-formula>C21H17N3O2S</moldb-formula>
  <moldb-inchi>InChI=1/C21H17N3O2S/c1-3-24(4-2)13-9-10-14-15(12-22)19(21(25)26-17(14)11-13)20-23-16-7-5-6-8-18(16)27-20/h5-11H,3-4H2,1-2H3</moldb-inchi>
  <moldb-inchikey>NDKYYKABKLOOAP-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">375.45</moldb-average-mass>
  <moldb-mono-mass type="decimal">375.1041478</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>4.3</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id nil="true"/>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference nil="true"/>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM095745</chemdb-id>
  <dsstox-id>DTXSID00887252</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00062777</susdat-id>
  <iupac>3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carbonitrile</iupac>
  <moldb-polar-surface-area nil="true"/>
  <moldb-refractivity nil="true"/>
  <moldb-polarizability nil="true"/>
  <moldb-rotatable-bond-count nil="true"/>
  <moldb-acceptor-count nil="true"/>
  <moldb-donor-count nil="true"/>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge nil="true"/>
  <moldb-number-of-rings nil="true"/>
  <moldb-alogps-logp nil="true"/>
  <moldb-alogps-logs nil="true"/>
  <moldb-alogps-solubility nil="true"/>
  <kingdom>Organic compounds</kingdom>
  <superklass>Phenylpropanoids and polyketides</superklass>
  <klass>Coumarins and derivatives</klass>
  <subklass nil="true"/>
  <paper-count type="integer">1</paper-count>
  <sync-id>CED0057256</sync-id>
  <structure-inchikey>NDKYYKABKLOOAP-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>1000000000000000000080000000000000000000200008000000040004000000000000005200402000000000020000200000020000000000000400000000000000000000000400000000000000000000002080003000000000000000000000000000020000000000000010000010440000000000080000008000080000000000000000004000000080c000000000a00000000000000100000000000000000000000000000000000000042000088000000000000000000008000000000000000000000000000000000800000000000000000001008000000004001200000000400000800000000001000040000000000000820000000000000000000000000001</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ������������������������€���`�������`�������(�������`�������`������@(������@h�������@(������@(������@h�������@h�������@(�������(�������(������@(������@(������@(������@(������@(������@(������@h�������@h�������@h�������@h�������@(�������(������@(�������������������� ��h���h���h��	h�	
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	���������������������������������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:38:57Z</structure-indexed-at>
</compound>
