28214073 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 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 5 8 11 24 11 5 7 15 6 12 9 10 13 8 11 14 16 17 18 19 20 21 22 23 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 6 4 12 2 1 7 4 8 11 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 4.0032 7.0064 6.4712 4.5032 3.6942 2.7431 5.3122 5.0032 2 2.5352 6.2633 3.5972 3.2039 5.4092 4.5032 5.6097 4.9384 2.4149 1.5392 1.5851 1.9288 2.4063 3.1417 7.5961 1.1191 0.5282 -1.1191 -0.4197 0.1681 -0.141 0.1681 1.1191 0.5282 -1.1191 -0.141 -0.4443 -0.5558 -0.4443 -1.0397 1.248 1.7357 0.9889 0.943 0.0674 -0.9902 -1.7256 -1.248 0.3366 6 5 5 7 6 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 161 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0623000400000000000000000000000000160000000000000000000000000000000001E04100800000D28C5C004820802C00208080000900800000000400010000081880000020000200020044000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S,4R)-2-isopropylthiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S,4R)-2-propan-2-yl-4-thiazolidinecarboxylic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S,4R)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S,4R)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S,4R)-2-isopropylthiazolidine-4-carboxylic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C7H13NO2S/c1-4(2)6-8-5(3-11-6)7(9)10/h4-6,8H,3H2,1-2H3,(H,9,10)/t5-,6-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 MZCNGVXYLYQSTG-WDSKDSINSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -0.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 175.0667 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C7H13NO2S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 175.24862 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC(C)C1NC(CS1)C(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC(C)[C@H]1N[C@@H](CS1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 74.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 175.0667 11 2 2 0 0 0 0 0 1 1