365079 <common-name>4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]-2-sulfobutanoic acid</common-name> <description>4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]-2-sulfobutanoic acid is a chemical compound with the formula C9H13N3O6S2. It has an average molecular weight of 323.40 g/mol.</description> <cas nil="true"/> <pubchem-id>56981</pubchem-id> <chemical-formula>C9H13N3O6S2</chemical-formula> <weight>323.4</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">2026-09-01T15:30:31Z</created-at> <updated-at type="dateTime">2026-09-01T15:30:31Z</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(C)C1=NN=C(S1)NC(=O)CC(C(=O)O)S(=O)(=O)O</moldb-smiles> <moldb-formula>C9H13N3O6S2</moldb-formula> <moldb-inchi>InChI=1S/C9H13N3O6S2/c1-4(2)7-11-12-9(19-7)10-6(13)3-5(8(14)15)20(16,17)18/h4-5H,3H2,1-2H3,(H,14,15)(H,10,12,13)(H,16,17,18)</moldb-inchi> <moldb-inchikey>IAYCSGBVFDADMU-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">323.0245775</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-0.5</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>CHEM360972</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-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]-2-sulfobutanoic 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>Organic nitrogen compounds</superklass> <klass>Organonitrogen compounds</klass> <subklass>N-arylamides</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0315039</sync-id> <structure-inchikey>IAYCSGBVFDADMU-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>420000000040000000008000000000000000000020000000000000000000000000000010000001000000000200000020440000000004000000000000000000000000000000000000000082400000000000200000100020000000000000000000000000000100000000000000000000000000000000000000000000000000000000000000c0000000100000000020000080084000000000000000000000000000002000000000000000000000082000000000000000000000080000000000040000000800000000000000000000000000000000001010000000000001000000000000008000000800000000000000000400000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAUAAAAFAAAAIABBgBgAAAAAQMGAGAAAAAD AQYAYAAAAAEDBkAoAAAAAwQHQCgAAAADAwdAKAAAAAMDBkAoAAAAAwQQQCgA AAADAgcAaAAAAAMCAQYAKAAAAAMECAAoAAAAAwIGAGAAAAACAgYAYAAAAAMB BgAoAAAAAwQIACgAAAADAggAaAAAAAMBARAAIAAAAAYIACgAAAADAggAKAAA AAMCCABgAAAAAQELAAEAAQIAAQMAAwRoDAQFaAwFBmgMBgdoDAYIIAgJIAkK KAIJCwALDAAMDQANDigCDQ8gDBAAEBEIAhASCAIQEwAHA2gMQgEAAAAFAwQF BgcXBAAAAAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T06:01:16Z</structure-indexed-at> </compound>