10238888 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 10 10 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 20 20 20 21 22 23 23 24 24 25 25 26 26 26 27 27 27 28 29 30 30 30 15 17 16 22 31 31 31 13 30 32 54 32 21 22 11 12 33 34 13 14 20 35 36 18 15 37 19 17 21 38 39 19 40 41 42 43 44 26 23 24 25 28 45 29 46 47 48 49 28 29 31 50 51 32 52 53 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 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 8.5991 9.5697 12.5815 13.0883 11.2612 5.135 2.5369 3.403 11.0478 6.8671 6.8671 7.7331 6.001 7.7331 7.7331 9.4651 8.5991 6.001 6.8671 7.7331 10.3787 10.5478 10.9546 10.3668 11.9491 10.5866 11.768 10.7735 12.3558 4.269 12.1748 3.403 6.655 6.2565 7.9451 8.3437 8.27 7.9885 8.3871 5.4641 6.8671 8.3531 7.7331 7.1131 9.7502 12.3135 11.193 10.7155 9.9802 10.4091 12.9724 3.8705 4.6675 2 1.3851 -1.1094 -5.8851 -4.5648 -5.3783 3.3851 2.8851 4.3851 -0.4513 4.3851 3.3851 4.8851 2.8851 2.8851 1.8851 -0.1149 0.3851 1.8851 1.3851 5.8851 0.2918 -1.3174 -2.2309 -3.0399 -2.3354 1.27 -4.058 -3.9535 -3.249 2.8851 -4.9715 3.3851 4.9677 4.2774 4.3025 4.9927 3.1951 0.4927 -0.1975 1.5751 0.7651 5.8851 6.5051 5.8851 -2.9751 -1.8338 1.1411 1.8764 1.3989 -4.455 -3.3138 2.4101 2.4101 3.1951 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 9 9 11 11 13 14 15 16 18 23 23 24 25 27 27 16 22 21 22 13 14 18 15 19 21 19 24 25 28 29 28 29 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 00000371E07A318060000000000000000000000000016000000030600000000000000001D000001F04000800000C0CA5DE12B28F92081608AC0324F24C0282F8A061283808983C764C980D26A2E4B11F863828E4C011EBA80790C0A00E40800080000800008100010000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]methylsulfanyl]-2-propyl-phenoxy]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methylthio]-2-propylphenoxy]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propyl-phenoxy]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]methylthio]-2-propyl-phenoxy]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H22F3NO3S2/c1-3-4-16-11-18(9-10-19(16)30-12-21(28)29)31-13-20-14(2)27-22(32-20)15-5-7-17(8-6-15)23(24,25)26/h5-11H,3-4,12-13H2,1-2H3,(H,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GKRGEKIJELBREF-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 CCCC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)OCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)OCC(=O)O 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