69912427 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 7 9 10 17 11 18 10 11 8 9 16 8 10 12 13 14 11 15 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 7 1 8 10 12 3 1 9 1 6 11 15 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 4.9467 2.3644 6.95 3.7657 6.4147 4.4467 3.9467 3.6377 5.2558 3.359 6.2068 4.2282 3.0713 3.3277 5.6942 4.4467 2 7.5396 0.2578 0.9623 -0.3331 1.9804 -1.9804 -1.281 0.2578 -0.6932 -0.6932 1.0668 -1.0022 0.8103 -0.441 -1.2302 -0.2548 -1.901 1.4639 -0.5247 3 3 7 9 10 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 195 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 3 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 0000037180623800400000000000000000000000000160000000000000000000000000000000001E04100800000800C5C004800802C00208080000900800000000400010000081880000020008000020044000021000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 thiazolidine-2,5-dicarboxylic acid IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 thiazolidine-2,5-dicarboxylic acid IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 1,3-thiazolidine-2,5-dicarboxylic acid IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 1,3-thiazolidine-2,5-dicarboxylic acid IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 thiazolidine-2,5-dicarboxylic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C5H7NO4S/c7-4(8)2-1-6-3(11-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 MHYDCGKGQSLYRH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.11.26 -2.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 177.009579 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C5H7NO4S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 177.17838 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C1C(SC(N1)C(=O)O)C(=O)O SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C1C(SC(N1)C(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 112 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 177.009579 11 2 0 2 0 0 0 0 1 1