70042112 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 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 12 13 13 13 8 9 11 22 10 11 12 7 8 18 9 11 14 10 15 16 17 12 13 19 20 21 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 9 11 14 3 1 8 1 6 10 15 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 5.5929 2.5896 7.0609 3.1249 7.3882 5.0929 4.2839 5.9019 4.5929 6.853 3.3328 7.5961 8.5472 4.1869 5.9989 4.6577 3.9864 5.0929 8.3556 9.1368 8.7387 2 0.9255 0.3346 -1.3127 -1.3127 1.3127 -0.6133 -0.0255 -0.0255 0.9255 -0.3346 -0.3346 0.3346 0.0255 -0.6379 -0.6379 1.5421 1.0544 -1.2333 -0.5641 -0.166 0.6152 0.143 3 3 7 8 11 10 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 265 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 2 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 00000371C0623800400000000000000000000000000160000000000000000000000000000000001E0410080000082CC5C004820802C00208080080900800000000400010000081880000020008208020044000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 2-(2-oxopropanoyl)thiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 2-(1,2-dioxopropyl)-4-thiazolidinecarboxylic acid IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 2-(2-oxopropanoyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 2-(2-oxidanylidenepropanoyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 2-pyruvoylthiazolidine-4-carboxylic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C7H9NO4S/c1-3(9)5(10)6-8-4(2-13-6)7(11)12/h4,6,8H,2H2,1H3,(H,11,12) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 NMOQLWDMPMIVBM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.11.26 -2.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 203.025229 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C7H9NO4S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 203.21566 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC(=O)C(=O)C1NC(CS1)C(=O)O SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CC(=O)C(=O)C1NC(CS1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 109 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 203.025229 13 2 0 2 0 0 0 0 1 8