<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">325480</id>
  <title nil="true"/>
  <common-name>(5e)-2-(4-bromophenyl)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>2060742</pubchem-id>
  <chemical-formula>C21H16BrN3O3S</chemical-formula>
  <weight>470.3</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">2026-08-30T03:15:22Z</created-at>
  <updated-at type="dateTime">2026-08-30T03:15:22Z</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>COC1=C(C=CC(=C1)C=C2C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2)OCC=C</moldb-smiles>
  <moldb-formula>C21H16BrN3O3S</moldb-formula>
  <moldb-inchi>InChI=1S/C21H16BrN3O3S/c1-3-10-28-16-9-4-13(11-17(16)27-2)12-18-20(26)25-21(29-18)23-19(24-25)14-5-7-15(22)8-6-14/h3-9,11-12H,1,10H2,2H3/b18-12+</moldb-inchi>
  <moldb-inchikey>RFPOEDMXGYBKNL-LDADJPATSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">469.00958</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>5.6</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>CHEM321373</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac>(5e)-2-(4-bromophenyl)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one</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>Organoheterocyclic compounds</superklass>
  <klass>Azoles</klass>
  <subklass>Triazoles</subklass>
  <paper-count type="integer" nil="true"/>
  <sync-id>CED0276117</sync-id>
  <structure-inchikey>RFPOEDMXGYBKNL-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>400000000080008002000000000000000020800000000800000000004000000040000100200000000000000020000000180000000000000000000000800000000000000000000000000000000000200000100003000000008000000000000000000000000000480000001000008004000011080000000000000000000000000000400000000000000000000000048080000000100000000004000000000002000000000000000002000a4000000000000400080000000000000000010090000000000000000000000100044000000000000000000000000200000000000000000008000001000040000000000400000000180020000002000002004000</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���h���h���h���h��� �	(�	
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	������������������������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T05:29:22Z</structure-indexed-at>
</compound>
