70635291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 9 9 9 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 13 13 13 14 14 14 8 9 12 12 12 15 25 15 8 11 13 12 16 10 11 14 15 17 18 19 20 21 22 23 24 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 8 1 7 12 16 3 1 10 9 14 15 17 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 25 5.7867 7.9978 7.3558 6.7378 2.6166 2.7976 5.2867 6.0957 4.7867 4.1989 4.4777 7.0468 5.2867 4.6056 3.2044 6.1927 3.8345 3.888 4.6667 5.2867 5.9067 5.172 4.8578 4.0392 2 0.4081 -1.161 0.0991 -1.803 1.9216 0.1991 -1.1307 -0.5429 0.4081 1.2172 -0.5429 -0.8519 -2.1307 2.1307 1.1126 -1.1553 1.7188 -0.7345 -2.1307 -2.7507 -2.1307 1.8785 2.6971 2.3829 1.8568 3 3 8 10 12 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 303 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 00000371C0723180400000000000000000000000000100000000000000000000000000000000001F04000800000D00C5C014820803000208880000D648000000006000100000010800080000002001000040000040002000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-methyl-2-(trifluoromethyl)-2H-thiazol-5-yl]propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-methyl-2-(trifluoromethyl)-2H-thiazol-5-yl]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-methyl-2-(trifluoromethyl)-2<I>H</I>-1,3-thiazol-5-yl]propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-methyl-2-(trifluoromethyl)-2H-1,3-thiazol-5-yl]propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-methyl-2-(trifluoromethyl)-2H-1,3-thiazol-5-yl]propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-methyl-2-(trifluoromethyl)-4-thiazolin-5-yl]propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H10F3NO2S/c1-4(6(13)14)5-3-12(2)7(15-5)8(9,10)11/h3-4,7H,1-2H3,(H,13,14) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CIQKHTQHIDONSD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 241.03843422 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H10F3NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 241.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CN(C(S1)C(F)(F)F)C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CN(C(S1)C(F)(F)F)C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 65.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 241.03843422 15 2 0 2 0 0 0 0 1 -1