70053351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 6 8 10 21 11 22 11 6 7 14 9 12 8 11 13 15 16 10 17 18 19 20 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 5 9 12 3 1 7 5 8 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 19 20 21 22 5.415 2.4608 8.4182 7.883 5.915 5.106 6.724 6.415 4.155 3.4118 7.6751 4.6676 6.821 5.915 7.0215 6.3502 3.6664 4.446 3.9004 3.1207 2 9.0079 1.1191 0.2192 0.5282 -1.1191 -0.4197 0.1681 0.1681 1.1191 -0.141 0.5282 -0.141 0.6065 -0.4443 -1.0397 1.248 1.7357 -0.5227 -0.6884 0.9099 1.0756 0.634 0.3366 3 3 6 7 9 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 153 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0623000400000000000000000000000000160000000000000000000000000000000001E04100800000828E5C006800802C00208080000900800000000400010000081880000021000200020044000021000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 2-(2-hydroxyethyl)thiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 2-(2-hydroxyethyl)-4-thiazolidinecarboxylic acid IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 2-(2-hydroxyethyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 2-(2-hydroxyethyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 2-(2-hydroxyethyl)thiazolidine-4-carboxylic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C6H11NO3S/c8-2-1-5-7-4(3-11-5)6(9)10/h4-5,7-8H,1-3H2,(H,9,10) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 GPZJQAPDJCYIIM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.11.26 -2.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 177.045964 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C6H11NO3S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 177.22144 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C1C(NC(S1)CCO)C(=O)O SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C1C(NC(S1)CCO)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 94.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 177.045964 11 2 0 2 0 0 0 0 1 1