69534748 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 4 5 5 6 6 6 7 7 7 8 8 9 9 10 12 12 8 9 11 20 10 11 12 21 7 8 17 9 11 13 10 14 15 16 12 18 19 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 9 11 13 3 1 8 1 6 10 14 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 2.5896 7.0609 3.1249 8.5472 5.0929 4.2839 5.9019 4.5929 6.853 3.3328 7.5961 4.1869 5.9989 4.6577 3.9864 5.0929 7.8872 7.1075 2 9.0079 1.1191 0.5282 -1.1191 -1.1191 0.2192 -0.4197 0.1681 0.1681 1.1191 -0.141 -0.141 0.5282 -0.4443 -0.4443 1.7357 1.248 -1.0397 1.0756 0.9099 0.3366 0.634 3 3 7 8 11 10 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 208 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0623800400000000000000000000000000160000000000000000000000000000000001E0410080000082CE5C006800802C00208080080900802000000400010000081C80000021000200020044000021000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-hydroxyacetyl)thiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-hydroxy-1-oxoethyl)-4-thiazolidinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-hydroxyacetyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-hydroxyacetyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-oxidanylethanoyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-glycoloylthiazolidine-4-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H9NO4S/c8-1-4(9)5-7-3(2-12-5)6(10)11/h3,5,7-8H,1-2H2,(H,10,11) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 STKHFOCQAPIGTO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.02522894 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H9NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(NC(S1)C(=O)CO)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(NC(S1)C(=O)CO)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.02522894 12 2 0 2 0 0 0 0 1 -1