70680593 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 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 7 9 11 20 11 12 21 12 7 8 17 10 13 9 11 14 15 16 12 18 19 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 6 10 13 1 1 8 6 9 11 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 5.415 8.4182 7.883 2.4608 3.6197 5.915 5.106 6.724 6.415 4.155 7.6751 3.4118 4.6676 6.821 7.0215 6.3502 5.915 3.6664 4.446 9.0079 2 0.9255 0.3346 -1.3127 0.0255 1.3127 -0.6133 -0.0255 -0.0255 0.9255 -0.3346 -0.3346 0.3346 0.4129 -0.6379 1.0544 1.5421 -1.2333 -0.7163 -0.882 0.143 0.4404 5 3 7 8 10 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 208 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0623800400000000000000000000000000160000000000000000000000000000000001E04100800000828C5C004800802C00208080000900800000000400010000081880000020008200020044000021000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R)-2-(carboxymethyl)thiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R)-2-(carboxymethyl)-4-thiazolidinecarboxylic acid IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R)-2-(carboxymethyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R)-2-(2-hydroxy-2-oxoethyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R)-2-(carboxymethyl)thiazolidine-4-carboxylic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C6H9NO4S/c8-5(9)1-4-7-3(2-12-4)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3?,4-/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 WVHJAFASIMQEPY-SRBOSORUSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 191.025229 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C6H9NO4S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 191.20496 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C1C(NC(S1)CC(=O)O)C(=O)O SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C1C(N[C@H](S1)CC(=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 2012.11.26 191.025229 12 2 1 1 0 0 0 0 1 1