335645 <common-name>4-[2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid</common-name> <description>4-[2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid is a compound with the formula C23H25N2O3S2+. It has an average molecular weight of 441.60 g/mol.</description> <cas nil="true"/> <pubchem-id>3035351</pubchem-id> <chemical-formula>C23H25N2O3S2+</chemical-formula> <weight>441.6</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">2026-08-30T17:51:15Z</created-at> <updated-at type="dateTime">2026-08-30T17:51:15Z</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[N+]1=C(C=CC2=CC=CC=C21)C=C3N(C4=CC=CC=C4S3)CCC(C)S(=O)(=O)O</moldb-smiles> <moldb-formula>C23H25N2O3S2+</moldb-formula> <moldb-inchi>InChI=1S/C23H24N2O3S2/c1-3-24-19(13-12-18-8-4-5-9-20(18)24)16-23-25(15-14-17(2)30(26,27)28)21-10-6-7-11-22(21)29-23/h4-13,16-17H,3,14-15H2,1-2H3/p+1</moldb-inchi> <moldb-inchikey>PLTCHVJRCUWJNU-UHFFFAOYSA-O</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">441.13066</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.8</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>CHEM331538</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-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-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>Quinolines and derivatives</klass> <subklass nil="true"/> <paper-count type="integer" nil="true"/> <sync-id>CED0286114</sync-id> <structure-inchikey>PLTCHVJRCUWJNU-UHFFFAOYSA-O</structure-inchikey> <structure-fingerprint>4000000000000000000080000000000000000000000100000010000000000002000000500200000000000102000000000004000000000000000100000000000000000000000000000008800000000000002000001000020000000000100000000000280001000000000000000000000000000400010004000000010000000000000008004000000181010000002000400001200000010000000000000000000010010000000000000000000008000000000000000000000008000000000000080000000000000000010000000001000000010a000000004000000200000080002000000000000001000040000010000000000002000000000000000000000008</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAeAAAAIQAAAIABBgBgAAAAAQMGAGAAAAAC AgdgKgAAAAEDBAZAKAAAAAMEBkBoAAAAAwMBBkBoAAAAAwMBBkAoAAAAAwQG QGgAAAADAwEGQGgAAAADAwEGQGgAAAADAwEGQGgAAAADAwEGQCgAAAADBAYA aAAAAAMDAQYAKAAAAAMEBwAoAAAAAwMGQCgAAAADBAZAaAAAAAMDAQZAaAAA AAMDAQZAaAAAAAMDAQZAaAAAAAMDAQZAKAAAAAMEEAAgAAAAAgYAYAAAAAIC BgBgAAAAAgIGAGAAAAADAQYAYAAAAAEDEAAgAAAABggAKAAAAAMCCAAoAAAA AwIIAGAAAAABAQsAAQABAgACA2gMAwRoDAQFaAwFBmgMBgdoDAcIaAwICWgM CQpoDAoLaAwDDCAMDSgCDQ4gDg8gDxBoDBARaAwREmgMEhNoDBMUaAwUFQAO FgAWFwAXGAAYGQAYGgAaGwgCGhwIAhodAAsCaAwLBmgMFQ0AFA9oDEIEAAAA BgILBgUEAwYHCAkKCwYFDg0VFA8GEBESExQPFwQAAAAAAAAAFg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:37:19Z</structure-indexed-at> </compound>