70662360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 10 11 11 11 12 12 9 10 9 13 20 14 21 13 14 8 9 15 10 16 17 12 13 18 14 19 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 11 13 18 12 19 14 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 3.0213 4.2814 4.8671 0.5369 4.001 1.403 2.5213 1.7123 3.3303 2.0213 3.135 2.269 4.001 1.403 2.5213 1.1226 1.6569 3.135 2.269 5.404 0 2.1588 0.8988 5.6604 6.1604 7.1604 4.6604 0.62 1.2078 1.2078 2.1588 5.6604 6.1604 6.1604 5.6604 0 1.0162 2.6604 5.0404 6.7804 5.9704 5.8504 8 8 8 8 8 1 1 7 7 8 9 10 8 9 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 218 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180623800400000000000000000000000000100000000000000000000000000000000001E04100800000800C5C004800802C00208880020D658000000004002000808800800400004000000000010000002000011800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 fumaric acid;3H-thiazol-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-butenedioic acid;3H-thiazol-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-but-2-enedioic acid;3<I>H</I>-1,3-thiazol-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-but-2-enedioic acid;3H-1,3-thiazol-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-but-2-enedioic acid;3H-1,3-thiazol-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 fumaric acid;4-thiazolin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H4O4.C3H3NOS/c5-3(6)1-2-4(7)8;5-3-4-1-2-6-3/h1-2H,(H,5,6)(H,7,8);1-2H,(H,4,5)/b2-1+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OTOIUXDLFYNIEO-TYYBGVCCSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 217.00449350 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H7NO5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 217.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CSC(=O)N1.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CSC(=O)N1.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 129 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 217.00449350 14 0 0 0 1 1 0 0 2 -1