46018 <common-name>3-(cis-1-propenyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid</common-name> <description>3-(cis-1-propenyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This organic acid and derivative has the formula C10H12N2O3S and an average molecular weight of 240.28 g/mol.</description> <cas>106447-44-3, 120709-09-3</cas> <pubchem-id>53400311</pubchem-id> <chemical-formula>C10H12N2O3S</chemical-formula> <weight nil="true"/> <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">2016-06-03T12:40:55Z</created-at> <updated-at type="dateTime">2026-03-26T21:53:30Z</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=CC1=C(N2C(SC1)C(N)C2=O)C(O)=O</moldb-smiles> <moldb-formula>C10H12N2O3S</moldb-formula> <moldb-inchi>InChI=1S/C10H12N2O3S/c1-2-3-5-4-16-9-6(11)8(13)12(9)7(5)10(14)15/h2-3,6,9H,4,11H2,1H3,(H,14,15)</moldb-inchi> <moldb-inchikey>ZYLDQHILNOZKIF-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">240.28</moldb-average-mass> <moldb-mono-mass type="decimal">240.056863428</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>8395880</chemspider-id> <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>CHEM044913</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006969</stoff-ident-id> <susdat-id>NS00004157</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>83.63</moldb-polar-surface-area> <moldb-refractivity>62.13080000000001</moldb-refractivity> <moldb-polarizability>23.965746454553997</moldb-polarizability> <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>3.718051372764696</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>7.385411321634467</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>0.19</moldb-alogps-logp> <moldb-alogps-logs>-1.54</moldb-alogps-logs> <moldb-alogps-solubility>6.90e+00 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Carboxylic acids and derivatives</klass> <subklass>Amino acids, peptides, and analogues</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0163482</sync-id> <structure-inchikey>ZYLDQHILNOZKIF-UHFFFAOYSA-N</structure-inchikey> 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type="dateTime">2026-09-19T04:13:09Z</structure-indexed-at> </compound>