346315 <common-name>4-[2-[4-(n-acetylanilino)buta-1,3-dienyl]benzo[f][1,3]benzothiazol-3-ium-3-yl]butane-2-sulfonic acid</common-name> <description>4-[2-[4-(n-acetylanilino)buta-1,3-dienyl]benzo[f][1,3]benzothiazol-3-ium-3-yl]butane-2-sulfonic acid has the chemical formula C27H27N2O4S2+. With an average molecular weight of 507.60 g/mol, 4-[2-[4-(n-acetylanilino)buta-1,3-dienyl]benzo[f][1,3]benzothiazol-3-ium-3-yl]butane-2-sulfonic acid is a heavy molecule.</description> <cas nil="true"/> <pubchem-id>112589</pubchem-id> <chemical-formula>C27H27N2O4S2+</chemical-formula> <weight>507.6</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">2026-08-31T09:43:20Z</created-at> <updated-at type="dateTime">2026-08-31T09:43:20Z</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=CN(C4=CC=CC=C4)C(=O)C)S(=O)(=O)O</moldb-smiles> <moldb-formula>C27H27N2O4S2+</moldb-formula> <moldb-inchi>InChI=1S/C27H26N2O4S2/c1-20(35(31,32)33)15-17-29-25-18-22-10-6-7-11-23(22)19-26(25)34-27(29)14-8-9-16-28(21(2)30)24-12-4-3-5-13-24/h3-14,16,18-20H,15,17H2,1-2H3/p+1</moldb-inchi> <moldb-inchikey>YHHPTGQMZQAZEW-UHFFFAOYSA-O</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">507.1412247</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>5</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>CHEM342208</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-(n-acetylanilino)buta-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>CED0296668</sync-id> <structure-inchikey>YHHPTGQMZQAZEW-UHFFFAOYSA-O</structure-inchikey> <structure-fingerprint>40000004000000000000800004000000000000002011000008000000000800000000001080000000200001020000000004002000000080000001000000000000000000000000000000008000000800000020002010000200000001001000000000002000010400001000000000104400000000000000000000000100008000400000010040000001818102000020000000000000000100000000000040000000000000008000000000020000080000400000000000000000080000000000000000000000000008000000000000000000000900000000000000000200000000000000000000000001000040000000000400000000000000000000000000000000</structure-fingerprint> 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