98342 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 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 7 9 11 20 12 21 11 12 7 8 14 10 11 9 12 13 15 16 17 18 19 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 6 10 11 3 1 8 6 9 12 13 3 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 5.5929 7.4842 2.5896 6.0829 3.1249 5.0929 5.9019 4.2839 4.5929 6.853 6.4897 3.3328 4.1869 5.0929 4.6577 3.9864 7.0445 7.4426 6.6614 7.8486 2 1.3368 -0.3187 0.7459 -1.3368 -0.9014 -0.202 0.3858 0.3858 1.3368 0.6948 -0.4233 0.0767 -0.2266 -0.822 1.9534 1.4657 0.1051 0.8864 1.2844 -0.8203 0.5543 3 3 7 8 10 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 232 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 00000371C0623800400000000000000000000000000160000000000000000000000000000000001E04100800000828C5C004820802C00208080000900800000000400010000081880000020000200020004000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylthiazolidine-2,4-dicarboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylthiazolidine-2,4-dicarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylthiazolidine-2,4-dicarboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H9NO4S/c1-6(5(10)11)7-3(2-12-6)4(8)9/h3,7H,2H2,1H3,(H,8,9)(H,10,11) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JCAKCGQZNBEITC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 191.02522894 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H9NO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 191.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(NC(CS1)C(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(NC(CS1)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 2021.10.14 191.02522894 12 2 0 2 0 0 0 0 1 -1