305245 <common-name>4,21-dithia-14-aza-11-azoniapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1,3(11),5,7,9,15,17,19-octaene</common-name> <description>4,21-dithia-14-aza-11-azoniapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1,3(11),5,7,9,15,17,19-octaene belongs to the benzothiazoles, a class of organoheterocyclic compounds within the organic compounds. This compound has the formula C17H13N2S2+ and an average molecular weight of 309.40 g/mol.</description> <cas nil="true"/> <pubchem-id>108629</pubchem-id> <chemical-formula>C17H13N2S2+</chemical-formula> <weight>309.4</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">2026-08-28T22:47:51Z</created-at> <updated-at type="dateTime">2026-08-28T22:47:51Z</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>C1C[N+]2=C(C=C3N1C4=CC=CC=C4S3)SC5=CC=CC=C52</moldb-smiles> <moldb-formula>C17H13N2S2+</moldb-formula> <moldb-inchi>InChI=1S/C17H13N2S2/c1-3-7-14-12(5-1)18-9-10-19-13-6-2-4-8-15(13)21-17(19)11-16(18)20-14/h1-8,11H,9-10H2/q+1</moldb-inchi> <moldb-inchikey>ZYKGJQDZRBRTOO-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">309.0520158</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>CHEM301138</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>4,21-dithia-14-aza-11-azoniapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1,3(11),5,7,9,15,17,19-octaene</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>CED0256349</sync-id> <structure-inchikey>ZYKGJQDZRBRTOO-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>20000000000080400000000000000002000000000000000000000000000000000000000000801000000000000040000000000000005000000000000000000000000000000000020000000000000000010000000000000800000000000020000000000000000000000000400000004020100040040000100000000000000000040000000800000000000000000000000000100000000000000000000000100000000000020400000080000000010000000004000048080000000000000000000000000000000000000010000000000000000000000000240000000000000000000000000000040000000002000000000000000000000000080000008</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�B�������������� ���� ���������������������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:14:03Z</structure-indexed-at> </compound>