49845136 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 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 1 2 2 3 4 5 6 6 7 7 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 22 22 22 23 23 24 24 25 25 25 26 26 26 27 28 30 30 30 13 14 11 18 29 29 29 16 30 31 51 31 17 18 12 15 16 13 17 22 32 33 34 35 15 20 36 21 25 19 23 24 21 37 38 39 40 41 27 42 28 43 44 45 46 27 28 29 47 48 31 49 50 1 1 1 1 1 1 1 1 1 1 1 2 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 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 5.5714 6.8446 7.6537 8.6537 6.6537 3.2202 3.4459 2.0446 8.4627 3.4013 7.1537 2.4067 6.5659 4.9836 3.989 3.808 8.1537 7.6537 7.6537 5.3903 4.8025 2 6.7876 8.5197 8.7414 7.6537 6.7876 8.5197 7.6537 3.627 3.0392 2.45 1.8052 7.1231 6.395 3.7369 6.0069 5.0547 1.4336 1.7478 2.5664 6.2507 9.0566 9.243 9.1059 8.2398 6.2507 9.0566 4.141 4.0576 3.0815 0.4348 -1.2208 -6.8086 -5.8086 -5.8086 3.6708 6.307 5.2889 -1.2208 1.9483 -0.2697 1.8438 0.5393 1.2438 1.1393 2.8618 -0.2697 -1.8086 -2.8086 2.1573 2.9664 0.9302 -3.3086 -3.3086 0.5393 -4.8086 -4.3086 -4.3086 -5.8086 4.5844 5.3934 2.4622 1.9938 0.8111 1.1353 0.5729 2.2222 3.5328 1.1824 0.3638 0.678 -2.9986 -2.9986 0.1749 1.0409 0.9037 -4.6186 -4.6186 4.2377 5.0304 6.8086 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 9 9 10 10 11 14 14 16 19 19 20 23 24 26 26 11 18 17 18 15 16 17 15 20 21 23 24 21 27 28 27 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 587 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 00000371E07A318060000000000000000000000000016000000030600000000000000001D000001F04000800000C0CA5DE12B28F92081608AC0324F24C0282F8A061283808983C764C980D26A2E4B11F863828E4C011EBA80790C0A00E40800080000800008100010000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-ethyl-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-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methylthio]phenoxy]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-ethyl-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/C22H20F3NO3S2/c1-3-14-10-17(8-9-18(14)29-11-20(27)28)30-12-19-13(2)26-21(31-19)15-4-6-16(7-5-15)22(23,24)25/h4-10H,3,11-12H2,1-2H3,(H,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SGJNGRUDNQPAHK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.08367033 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H20F3NO3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=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 2021.05.07 CCC1=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 2021.05.07 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.08367033 31 0 0 0 0 0 0 0 1 -1