341863 <common-name>4-[2-(4-anilinobuta-1,3-dienyl)benzo[f][1,3]benzothiazol-3-ium-3-yl]butane-2-sulfonic acid</common-name> <description>4-[2-(4-anilinobuta-1,3-dienyl)benzo[f][1,3]benzothiazol-3-ium-3-yl]butane-2-sulfonic acid is a compound with the formula C25H25N2O3S2+. It has an average molecular weight of 465.60 g/mol.</description> <cas nil="true"/> <pubchem-id>112587</pubchem-id> <chemical-formula>C25H25N2O3S2+</chemical-formula> <weight>465.6</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">2026-08-31T02:32:38Z</created-at> <updated-at type="dateTime">2026-08-31T02:32:38Z</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>CC(CC[N+]1=C(SC2=CC3=CC=CC=C3C=C21)C=CC=CNC4=CC=CC=C4)S(=O)(=O)O</moldb-smiles> <moldb-formula>C25H25N2O3S2+</moldb-formula> <moldb-inchi>InChI=1S/C25H24N2O3S2/c1-19(32(28,29)30)14-16-27-23-17-20-9-5-6-10-21(20)18-24(23)31-25(27)13-7-8-15-26-22-11-3-2-4-12-22/h2-13,15,17-19H,14,16H2,1H3,(H,28,29,30)/p+1</moldb-inchi> <moldb-inchikey>DKXSAABHHCPLME-UHFFFAOYSA-O</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">465.13066</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>CHEM337756</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>4-[2-(4-anilinobuta-1,3-dienyl)benzo[f][1,3]benzothiazol-3-ium-3-yl]butane-2-sulfonic acid</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>Naphthothiazoles</klass> <subklass nil="true"/> <paper-count type="integer" nil="true"/> <sync-id>CED0292258</sync-id> <structure-inchikey>DKXSAABHHCPLME-UHFFFAOYSA-O</structure-inchikey> <structure-fingerprint>40000000000000000000800004000000000000002011000100000000000000000000009000000000200001020000000004002000000080000001000080000000000000000000000000008000000000000020002010000201000001001000000000002000010400001000000000100400000000000000000000000000008000000000010040000001810100000020000080000000000100000000000000000000000000008000000000020000088000400000000000000000180000000000800000000000000000000000000000000000000900000000000000000200008000000000000000000001000040000000000000000000000000000000000000000000</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�������@h�������� ������(�������(�������`��������������������h���h���h���h�� h� h� �h���h�� h� �h���h���h��� ��(��� ��(��� �� ��h���h���h���h���h�����������������h���h�� h���h�B������������ ����� �� � �����������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:41:41Z</structure-indexed-at> </compound>