72150 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 8 9 10 17 11 18 10 11 7 9 16 8 10 12 14 15 11 13 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 7 6 8 10 12 3 1 9 1 6 11 13 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 5.5929 2.5896 7.5961 3.1249 7.0609 5.0929 4.2839 4.5929 5.9019 3.3328 6.853 4.1869 5.9989 4.6577 3.9864 5.0929 2 8.1858 1.1191 0.5282 0.5282 -1.1191 -1.1191 -0.4197 0.1681 1.1191 0.1681 -0.141 -0.141 -0.4443 -0.4443 1.7357 1.248 -1.0397 0.3366 0.3366 3 3 7 9 10 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 195 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 0000037180623800400000000000000000000000000160000000000000000000000000000000001E04100800000828C5C004800802C00208080000900800000000400010000081880000020000200020004000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 thiazolidine-2,4-dicarboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 thiazolidine-2,4-dicarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-thiazolidine-2,4-dicarboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-thiazolidine-2,4-dicarboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-thiazolidine-2,4-dicarboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 thiazolidine-2,4-dicarboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H7NO4S/c7-4(8)2-1-11-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DAXBISKSIDBYEU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 177.00957888 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H7NO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 177.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(NC(S1)C(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(NC(S1)C(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 112 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 177.00957888 11 2 0 2 0 0 0 0 1 -1