69694671 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 55 56 57 58 59 60 61 16 16 9 9 9 8 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 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 1 1 1 1 2 2 3 4 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 19 19 20 20 22 22 23 23 24 24 25 25 26 27 28 28 29 29 30 30 30 31 32 33 33 33 35 35 35 12 20 13 18 34 34 34 11 19 21 33 23 58 21 14 18 15 16 21 13 17 36 14 23 37 38 39 40 41 42 43 44 45 22 24 25 26 27 28 29 46 47 26 48 27 49 50 51 31 52 32 53 31 32 34 54 55 35 56 57 59 60 61 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 12 1 13 17 36 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 55 56 57 58 59 60 61 6.529 5.2558 4.4467 3.4467 5.4467 8.8802 11.457 2.3644 11.276 3.6377 9.8747 5.5345 4.9467 3.9467 9.9792 9.7702 5.1278 4.4467 8.2924 7.1168 10.8692 4.4467 3.359 8.6991 7.2979 8.1114 6.7101 5.3128 3.5807 4.4467 5.3128 3.5807 12.4515 4.4467 13.0393 5.899 10.5958 10.044 9.3626 9.1536 9.7054 10.3868 5.6942 4.8756 4.5614 3.9162 3.188 9.3157 7.0457 8.3635 6.0935 5.8497 3.0438 5.8497 3.0438 12.2806 13.0088 2 13.5409 13.4037 12.5377 1.3514 -0.3041 -5.8919 -4.8919 -4.8919 4.5875 5.1874 1.3514 3.4649 -0.3041 4.483 1.4559 0.6469 0.6469 5.4775 3.4884 2.3695 -0.8919 3.7785 2.1604 4.3784 -1.8919 1.4559 2.8649 3.883 2.0559 3.074 -2.3919 -2.3919 -3.8919 -3.3919 -3.3919 5.0829 -4.8919 5.8919 1.9575 5.4127 6.0941 5.5423 3.5532 2.8718 3.4236 2.6217 2.9359 2.1173 1.7277 2.0519 2.8001 4.4494 1.4895 3.1388 -2.0819 -2.0819 -3.7019 -3.7019 4.4869 4.8111 1.853 5.5275 6.3935 6.2564 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 10 10 12 13 19 19 20 20 22 22 24 25 28 29 30 30 13 18 14 18 17 14 24 25 26 27 28 29 26 27 31 32 31 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 680 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A398060000000000000000000000000016000000030600000000000000001D000001F04000800000C4CA5DE12B28F92081608AC0324F24C0682F8A061283808983D764C980F36A2E4B11F867828E4C011FAF80790C0000E40800000000000008100000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[4-[1-[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]ethylsulfanyl]phenoxy]-2-methyl-propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[1-[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]ethylthio]phenoxy]-2-methylpropanoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[4-[1-[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]phenoxy]-2-methylpropanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[4-[1-[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]phenoxy]-2-methylpropanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[4-[1-[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]phenoxy]-2-methyl-propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-2-[4-[1-[4-methylol-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]ethylthio]phenoxy]propionic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H26F3NO4S2/c1-5-32-23(31)24(3,4)33-18-10-12-19(13-11-18)34-15(2)21-20(14-30)29-22(35-21)16-6-8-17(9-7-16)25(26,27)28/h6-13,15,30H,5,14H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KONUWRVQXJWNTN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 525.12553514 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H26F3NO4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 525.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C(C)(C)OC1=CC=C(C=C1)SC(C)C2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C(C)(C)OC1=CC=C(C=C1)SC(C)C2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 525.12553514 35 1 0 1 0 0 0 0 1 -1