11317727 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 12 12 13 14 15 15 16 16 17 17 17 18 19 20 20 21 21 22 23 23 23 24 24 24 25 26 27 28 28 28 30 30 30 32 32 32 11 14 12 16 22 29 29 29 19 30 31 32 31 13 14 12 13 33 34 24 15 20 21 18 22 18 19 28 35 25 26 36 27 37 25 26 27 29 38 39 40 41 42 43 44 45 46 31 47 48 49 50 51 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 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 5.4071 3.732 2 8.037 6.6402 8.2582 3.732 2 3.732 4.0981 4.5981 4.5981 3.7891 5.0981 5.6859 3.732 4.5981 4.5981 3.732 5.2791 6.6804 2.866 6.8614 2.838 2.866 5.8669 7.2682 5.4641 7.4492 2.866 2.866 2 4.8101 5.2087 5.135 4.6625 6.9326 2.6464 2.2484 3.0296 2.3291 5.6147 7.8848 5.1541 6.001 5.7741 2.654 2.2554 1.38 2 2.62 2.0458 -0.042 -1.042 7.042 6.8207 5.6452 -4.042 -6.042 -6.042 2.9969 1.458 0.458 2.0458 2.9969 3.8059 -1.042 -2.542 -1.542 -3.042 4.7194 3.7014 -1.542 5.4239 1.7368 -2.542 5.5285 4.5104 -3.042 6.233 -4.542 -5.542 -7.042 -0.1246 0.5657 -1.232 4.7842 3.135 2.3265 1.5452 1.1471 -2.852 6.0949 4.4456 -3.5789 -3.352 -2.505 -3.9594 -4.6496 -7.042 -7.662 -7.042 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 10 10 11 15 15 16 16 17 17 19 20 21 22 23 23 11 14 13 14 13 20 21 18 22 18 19 25 26 27 25 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 619 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A31C060000000000000000000000000016000000030600000000000000001D000001F04000000000C0CA5DE1AB28F92081408AC0324F24C0282F8A061283808983C764C980D26A2E4B11F863828E4C011EAA80790C0200E40800080000800008100010000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]methylsulfanyl]phenoxy]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methylthio]phenoxy]acetic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[5-fluoranyl-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]methylthio]phenoxy]acetic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H19F4NO3S2/c1-12-8-18(16(23)9-17(12)30-10-20(28)29-3)31-11-19-13(2)27-21(32-19)14-4-6-15(7-5-14)22(24,25)26/h4-9H,10-11H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VYCAXZRPSKTSMJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 485.07424846 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H19F4NO3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 485.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1OCC(=O)OC)F)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1OCC(=O)OC)F)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 102 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 485.07424846 32 0 0 0 0 0 0 0 1 -1