24710054 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 4 6 12 3 1 7 4 8 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 22 23 24 5.5929 2.5896 3.1249 5.0929 5.9019 6.853 4.2839 4.5929 7.5961 7.0609 3.3328 6.3403 6.3922 4.1869 5.0929 4.6577 3.9864 8.011 8.0568 7.1812 6.4544 7.1898 7.6673 2 1.1191 0.5282 -1.1191 -0.4197 0.1681 -0.141 0.1681 1.1191 0.5282 -1.1191 -0.141 0.6065 -0.5558 -0.4443 -1.0397 1.7357 1.248 0.0674 0.943 0.9889 -1.248 -1.7256 -0.9902 0.3366 3 3 5 7 6 11 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 161 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0623000400000000000000000000000000160000000000000000000000000000000001E04100800000D28C5C004820802C00208080000900800000000400010000081880000020000200020044000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-isopropylthiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-propan-2-yl-4-thiazolidinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-isopropylthiazolidine-4-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H13NO2S/c1-4(2)6-8-5(3-11-6)7(9)10/h4-6,8H,3H2,1-2H3,(H,9,10) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MZCNGVXYLYQSTG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 175.06669983 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H13NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 175.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1NC(CS1)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1NC(CS1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 175.06669983 11 2 0 2 0 0 0 0 1 -1