57812800 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 8 7 6 6 6 6 6 6 6 1 1 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 12 12 12 7 9 11 23 11 13 24 13 7 8 15 10 11 9 13 14 16 17 12 18 19 20 21 22 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 6 10 11 3 1 8 6 9 13 14 1 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 23 24 5.5929 7.4842 6.0829 2.5896 3.1249 5.0929 5.9019 4.2839 4.5929 6.853 6.4897 7.0609 3.3328 4.1869 5.0929 4.6577 3.9864 6.9392 7.4726 7.6673 7.1898 6.4544 7.8486 2 1.1688 -0.4868 -1.5049 0.5778 -1.0695 -0.3701 0.2177 0.2177 1.1688 0.5267 -0.5913 1.5049 -0.0913 -0.3947 -0.9901 1.7854 1.2977 -0.0873 0.5051 1.376 2.1113 1.6338 -0.9884 0.3862 3 6 7 8 10 13 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 245 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 3 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371C0623800400000000000000000000000000160000000000000000000000000000000001E04100800000828C5C004820802C00208080000900800000000400010000081880000020010200020044000041000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 (4R)-2-ethylthiazolidine-2,4-dicarboxylic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 (4R)-2-ethylthiazolidine-2,4-dicarboxylic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 (4R)-2-ethyl-1,3-thiazolidine-2,4-dicarboxylic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 (4R)-2-ethyl-1,3-thiazolidine-2,4-dicarboxylic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 (4R)-2-ethylthiazolidine-2,4-dicarboxylic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C7H11NO4S/c1-2-7(6(11)12)8-4(3-13-7)5(9)10/h4,8H,2-3H2,1H3,(H,9,10)(H,11,12)/t4-,7?/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 QUUYHBPSMHDNHZ-LRYVRFSDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.05.21 -2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 205.040879 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C7H11NO4S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 205.23154 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 CCC1(NC(CS1)C(=O)O)C(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 CCC1(N[C@@H](CS1)C(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 112 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 205.040879 13 2 1 1 0 0 0 0 1 1