10288859 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 6 7 7 8 9 9 10 10 11 11 11 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 23 23 23 24 25 26 27 27 28 29 29 29 31 31 31 12 15 13 18 30 30 30 26 31 32 54 32 10 15 11 12 13 33 34 14 35 36 17 37 38 16 19 20 39 40 41 22 27 24 42 25 43 22 26 29 44 24 25 30 45 46 28 28 47 48 49 50 51 32 52 53 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 12.2439 8.7648 11.4349 10.4349 12.4349 4.7867 2.6166 2.7976 10.6259 10.9349 10.3471 11.9349 9.3526 12.5227 11.4349 11.4349 13.5172 7.7703 12.3009 10.5689 6.369 7.3635 11.4349 12.3009 10.5689 5.7812 7.1825 6.188 5.9623 11.4349 4.1989 3.2044 10.9043 10.1762 8.7953 9.5235 12.6936 11.9654 13.4524 14.1338 13.582 12.8378 10.0319 7.728 12.8378 10.0319 7.4346 5.8235 5.3959 5.7101 6.5287 4.7562 4.028 2 1.0139 3.4785 -4.5739 -3.5739 -3.5739 3.0604 4.5739 2.8513 1.0139 1.965 2.774 1.965 2.6695 2.774 0.4261 -0.5739 2.6695 3.374 -1.0739 -1.0739 2.3559 2.4604 -2.5739 -2.0739 -2.0739 3.1649 4.183 4.0784 1.4423 -3.5739 3.8694 3.7648 3.0458 3.37 2.3977 2.0735 3.37 3.0458 2.0529 2.6046 3.2861 -0.7639 -0.7639 1.9588 -2.3839 -2.3839 4.7494 4.58 1.6945 0.8759 1.1902 4.1412 4.4654 4.5091 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 10 16 16 18 18 19 20 21 21 23 23 26 27 12 15 10 15 12 19 20 22 27 24 25 22 26 24 25 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 602 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A318060000000000000000000000000016000000030600000000000000001D000001F04000800000C0CA5DE12B28F92081608AC0324F24C0282F8A061283808983C764C980D26A2E4B11F863828E4C011EBE80790C0200E40800080000800008100010000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]thiazol-4-yl]ethylsulfanyl]-2-methyl-phenoxy]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-4-thiazolyl]ethylthio]-2-methylphenoxy]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methyl-phenoxy]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]thiazol-4-yl]ethylthio]-2-methyl-phenoxy]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H22F3NO3S2/c1-3-20-18(27-22(32-20)15-4-6-16(7-5-15)23(24,25)26)10-11-31-17-8-9-19(14(2)12-17)30-13-21(28)29/h4-9,12H,3,10-11,13H2,1-2H3,(H,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AKLVAMKGAHZQEI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 481.09932040 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H22F3NO3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 481.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C(N=C(S1)C2=CC=C(C=C2)C(F)(F)F)CCSC3=CC(=C(C=C3)OCC(=O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C(N=C(S1)C2=CC=C(C=C2)C(F)(F)F)CCSC3=CC(=C(C=C3)OCC(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 113 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 481.09932040 32 0 0 0 0 0 0 0 1 -1