57397718 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 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 2 2 3 4 5 6 7 7 8 8 9 10 10 11 11 11 11 12 12 13 14 14 15 15 15 16 16 16 17 18 18 19 20 20 20 21 22 23 24 24 25 25 25 26 26 27 27 28 28 29 29 29 30 31 17 20 21 23 28 32 32 32 13 28 33 54 33 22 23 12 15 16 34 13 14 18 17 35 36 37 38 39 40 41 19 19 42 43 21 44 45 22 25 24 26 27 46 47 48 30 49 31 50 33 51 30 31 32 52 53 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 28 3 7 33 51 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 52 53 54 8.5991 9.5697 4.269 12.5815 13.0883 11.2612 5.135 2.5369 3.403 11.0478 6.8671 6.8671 6.001 7.7331 7.7331 6.001 7.7331 6.001 6.8671 8.5991 9.4651 10.3787 10.5478 10.9546 10.5866 11.9491 10.3668 4.269 11.768 12.3558 10.7735 12.1748 3.403 6.3301 8.27 8.0431 8.27 7.4231 6.311 5.4641 5.691 5.4641 6.8671 7.9885 8.3871 11.193 10.7155 9.9802 12.3135 9.7502 4.269 12.9724 10.4091 2 1.8851 -0.6094 2.3851 -5.3851 -4.0648 -4.8783 3.8851 3.3851 4.8851 0.0487 4.8851 3.8851 3.3851 3.3851 5.3851 5.3851 2.3851 2.3851 1.8851 0.8851 0.3851 0.7918 -0.8174 -1.7309 1.77 -1.8354 -2.5399 3.3851 -3.558 -2.749 -3.4535 -4.4715 3.8851 4.5751 3.6951 4.8481 5.6951 5.922 5.922 5.6951 4.8481 2.0751 1.2651 0.9927 0.3025 1.6411 2.3764 1.8989 -1.3338 -2.4751 4.0051 -2.8138 -3.955 3.6951 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 2 2 10 10 12 12 13 14 17 18 21 24 24 26 27 28 29 29 21 23 22 23 13 14 18 17 19 19 22 26 27 30 31 3 30 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 646 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 00000371E07A31C060000000000000000000000000016000000030600000000000000001D000001F04000800000D0CA5DE12B28F92081608AC0324F24C0282F8A061283808983C764C980D26A2E4B11F863828E4C011EBA80790C0E00EC0800080000800008100010000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-fluoro-2-[2-isopropyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-fluoro-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methylthio]-2-propan-2-ylphenoxy]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-fluoro-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propan-2-ylphenoxy]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-fluoro-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propan-2-ylphenoxy]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-fluoranyl-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propan-2-yl-phenoxy]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-fluoro-2-[2-isopropyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]methylthio]phenoxy]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H21F4NO3S2/c1-12(2)17-10-16(8-9-18(17)31-20(24)22(29)30)32-11-19-13(3)28-21(33-19)14-4-6-15(7-5-14)23(25,26)27/h4-10,12,20H,11H2,1-3H3,(H,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WRZALALVRQNRMV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.08989853 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H21F4NO3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)CSC3=CC(=C(C=C3)OC(C(=O)O)F)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)CSC3=CC(=C(C=C3)OC(C(=O)O)F)C(C)C 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 2021.05.07 499.08989853 33 1 0 1 0 0 0 0 1 -1