346684 <common-name>4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid</common-name> <description>4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is a chemical compound with the formula C27H31Cl2N2O6S4+. With an average molecular weight of 678.70 g/mol, 4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is a heavy molecule.</description> <cas nil="true"/> <pubchem-id>89404</pubchem-id> <chemical-formula>C27H31Cl2N2O6S4+</chemical-formula> <weight>678.7</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">2026-08-31T10:11:57Z</created-at> <updated-at type="dateTime">2026-08-31T10:11:57Z</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>CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCCCS(=O)(=O)O)C=C3N(C4=C(S3)C=CC(=C4)Cl)CCCCS(=O)(=O)O</moldb-smiles> <moldb-formula>C27H31Cl2N2O6S4+</moldb-formula> <moldb-inchi>InChI=1S/C27H30Cl2N2O6S4/c1-2-19(15-26-30(11-3-5-13-40(32,33)34)22-17-20(28)7-9-24(22)38-26)16-27-31(12-4-6-14-41(35,36)37)23-18-21(29)8-10-25(23)39-27/h7-10,15-18H,2-6,11-14H2,1H3,(H-,32,33,34,35,36,37)/p+1</moldb-inchi> <moldb-inchikey>MBCYYQMJNFIFQX-UHFFFAOYSA-O</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">677.0442018</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>7.1</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>CHEM342577</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-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-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>Benzothiazoles</klass> <subklass nil="true"/> <paper-count type="integer" nil="true"/> <sync-id>CED0297036</sync-id> <structure-inchikey>MBCYYQMJNFIFQX-UHFFFAOYSA-O</structure-inchikey> <structure-fingerprint>8000080000000000000800000000000000000002401000004000080000020000000000002000000000001020000000000100000000000000001000040000000040000000400400000088000000000000020010010000200000001000080000000000000010480000000800000900404200004000100040000000000000000000000000040000000004000000000014000002004000000000400000000000000000100000000000020020000080000440000000000000002080000000000000000000000000000400100000000000000008910000000000000002200000080000000000000000000000040000000010000000000000000000000000000000008</structure-fingerprint> <structure-pattern-fingerprint>7156c000cd33824881801b75c5b8a2001900148285052070a03d60408224e9cc64223854139004200988412a00c000000462022d408c322501ee6579c0a04000c7110c091ad05413109212405afa02000944c5d153791f3742040d62dc2252158c38452f004c22a163488481dd9c824434c680738119c5067598bc600271024a104c1a8b4efc820d0c060252ca2c00c8391cd81a4c509e0a57200c3468c246f4d0d3509700b3c0300a040d68037c37105ac00002a94108601ab04eb04cc04212a01052e464d8133301800480545542990c010018432071208d6002042e00830491304d1418a9432013080491d91a28824850263090d20c0ed308900076008443</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�B����������� ���������������������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:45:21Z</structure-indexed-at> </compound>