57394147 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 16 16 9 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 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 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 18 19 20 20 21 21 22 23 23 23 24 24 25 25 26 26 26 27 27 27 28 29 31 31 14 15 12 19 30 30 30 31 17 31 32 51 32 18 19 13 16 17 14 18 23 33 34 35 36 16 21 37 22 26 20 24 25 22 38 39 40 41 42 28 43 29 44 45 46 47 28 29 30 48 49 32 50 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 31 6 7 32 50 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 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 4.5981 6.2731 8.903 7.5062 9.1243 6.3301 4.5981 6.3301 4.5981 4.9641 3.732 5.4641 2.866 5.4641 4.5981 3.732 4.5981 4.6551 5.9641 6.5519 5.4641 5.4641 2 7.5464 6.1452 3.704 7.7275 8.1342 6.7329 8.3152 5.4641 5.4641 3.2646 2.4675 6.0747 5.6762 3.1951 6.001 6.001 1.69 1.4631 2.31 7.7986 5.5286 3.8956 3.1144 3.5124 8.7508 6.4808 5.4641 6.3301 0.232 -1.8558 -6.852 -6.6307 -5.4552 4.232 4.232 6.232 6.232 -2.8069 2.732 -1.268 3.232 -0.268 1.232 1.732 3.232 -1.8558 -2.8069 -3.6159 1.732 2.732 2.732 -3.5114 -4.5294 -1.5468 -5.2339 -4.3204 -5.3385 -6.043 4.732 5.732 3.7069 3.7069 -0.3757 0.3146 1.422 1.422 3.042 3.2689 2.422 2.195 -2.945 -4.5942 -0.9572 -1.3552 -2.1365 -4.2556 -5.9049 4.112 6.852 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 2 2 10 10 11 11 12 15 15 17 20 20 21 24 25 27 27 31 12 19 18 19 16 17 18 16 21 22 24 25 22 28 29 28 29 6 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 619 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A31C060000000000000000000000000016000000030600000000000000001D000001F04000800000C0CA5DE12B28F92081608AC0324F24C0282F8A061283808983C764C980D26A2E4B11F863828E4C011EBA80790C0A00E40800080000800008100010000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]methylsulfanyl]phenoxy]-2-fluoro-acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methylthio]phenoxy]-2-fluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-2-fluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-2-fluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-2-fluoranyl-ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]methylthio]phenoxy]-2-fluoro-acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H19F4NO3S2/c1-3-13-10-16(8-9-17(13)30-19(23)21(28)29)31-11-18-12(2)27-20(32-18)14-4-6-15(7-5-14)22(24,25)26/h4-10,19H,3,11H2,1-2H3,(H,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MWUIJLQFJILUBA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 485.07424846 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H19F4NO3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 485.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)OC(C(=O)O)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)OC(C(=O)O)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 485.07424846 32 1 0 1 0 0 0 0 1 -1