68805780 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 6 7 9 18 9 5 6 14 7 9 10 8 11 12 13 15 16 17 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 5 4 7 9 10 3 1 6 1 4 8 11 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 3.2601 6.2633 5.7281 3.7601 4.5691 2.9511 4.2601 2 5.5202 4.6661 2.5126 4.8665 4.1953 3.7601 1.8084 1.4103 2.1916 6.853 1.1191 0.5282 -1.1191 -0.4197 0.1681 0.1681 1.1191 -0.141 -0.141 -0.4443 0.6065 1.248 1.7357 -1.0397 0.4487 -0.3326 -0.7306 0.3366 3 5 5 6 9 8 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 128 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 4 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0623000400000000000000000000000000160000000000000000000000000000000001E04100800000828C5C004820802C00208080000900800000000400010000081880000020000200020004000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R)-2-methylthiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R)-2-methyl-4-thiazolidinecarboxylic acid IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R)-2-methyl-1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R)-2-methyl-1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R)-2-methylthiazolidine-4-carboxylic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C5H9NO2S/c1-3-6-4(2-9-3)5(7)8/h3-4,6H,2H2,1H3,(H,7,8)/t3-,4?/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 FHTPNEYXMGZOSH-SYPWQXSBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.11.26 -1.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 147.0354 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C5H9NO2S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 147.19546 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC1NC(CS1)C(=O)O SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C[C@@H]1NC(CS1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 74.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 147.0354 9 2 1 1 0 0 0 0 1 1