69694673 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 9 9 10 10 11 11 11 12 12 12 12 13 14 14 14 15 15 15 16 16 17 19 19 20 21 21 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 13 20 16 22 34 34 34 11 19 18 33 18 23 61 17 20 14 15 18 13 16 36 37 17 38 39 40 41 42 43 44 45 23 24 25 21 28 29 26 27 46 47 26 48 27 49 50 51 31 52 32 53 31 32 34 54 55 35 56 57 58 59 60 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 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 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 55 56 57 58 59 60 61 11.5916 9.7305 12.4006 11.4006 13.4006 5.7524 3.5823 4.9836 14.4829 13.2096 5.1646 11.3128 11.9006 4.3556 5.9736 10.3183 12.9006 4.5768 6.7469 12.4006 12.4006 8.736 13.4884 7.1537 7.3347 8.1482 8.3292 11.5346 13.2666 12.4006 11.5346 13.2666 2.9945 12.4006 2 11.87 11.1419 3.9912 3.854 4.72 6.3381 6.4752 5.6092 9.761 10.4892 13.6593 12.9311 6.7892 7.0825 8.4004 8.6937 10.9976 13.8035 10.9976 13.8035 3.5518 2.8236 1.9352 1.3834 2.0648 14.8473 0.5049 2.9694 -5.0829 -4.0829 -4.0829 2.5513 4.0648 5.0829 2.1604 0.5049 3.3603 2.2649 1.4559 2.7726 3.9481 2.1604 1.4559 4.1694 2.6559 -0.0829 -1.0829 2.8649 2.2649 3.5694 1.8468 3.6739 1.9514 -1.5829 -1.5829 -3.0829 -2.5829 -2.5829 4.8738 -4.0829 4.7693 2.5367 2.8609 3.2742 2.4081 2.271 3.4465 4.3126 4.4497 1.8886 1.5644 2.8609 2.5367 4.071 1.2804 4.2403 1.4498 -1.2729 -1.2729 -2.8929 -2.8929 5.1456 5.4698 5.3859 4.7045 4.1527 2.662 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 10 10 13 19 19 21 21 22 22 24 25 28 29 30 30 13 20 17 20 17 24 25 28 29 26 27 26 27 31 32 31 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 666 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A398060000000000000000000000000016000000030600000000000000001D000001F04000800000C4CA5DE12B28F92081608AC0324F24C0682F8A061283808983D764C980F36A2E4B11F867828E4C011FAF80790C0000E40800000000000008100000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[4-[2-[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 2021.10.14 2-[4-[2-[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 2021.10.14 ethyl 2-[4-[2-[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 2021.10.14 ethyl 2-[4-[2-[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 2021.10.14 ethyl 2-[4-[2-[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 2021.10.14 2-methyl-2-[4-[2-[4-methylol-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]ethylthio]phenoxy]propionic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H26F3NO4S2/c1-4-32-23(31)24(2,3)33-18-9-11-19(12-10-18)34-14-13-21-20(15-30)29-22(35-21)16-5-7-17(8-6-16)25(26,27)28/h5-12,30H,4,13-15H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WBQGZBVTTXQRIZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 525.12553514 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H26F3NO4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 525.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C(C)(C)OC1=CC=C(C=C1)SCCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C(C)(C)OC1=CC=C(C=C1)SCCC2=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 2021.10.14 122 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 525.12553514 35 0 0 0 0 0 0 0 1 -1