67694121 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 16 9 9 9 8 8 8 8 8 7 7 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 2 3 4 5 5 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 19 19 20 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 21 31 32 32 32 15 20 19 25 18 21 31 14 15 18 12 31 42 13 21 33 16 34 35 19 36 37 38 39 23 24 18 20 22 40 41 27 26 43 28 44 29 45 28 29 30 32 30 46 47 48 49 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 12 11 13 21 33 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 15.2741 2 2.366 3.366 6.358 9.8602 6.3465 13.5511 16.7724 7.2641 15.1112 14.1961 13.332 8.1282 7.2641 12.4641 5.4641 6.358 8.9962 5.4641 14.2968 4.5981 11.6 12.4602 10.7282 3.732 4.5981 10.732 11.5923 3.732 15.7775 2.866 14.231 13.7324 12.9353 7.7278 8.5249 7.875 7.4732 9.3965 8.5994 15.2425 4.5981 11.6024 12.996 4.5981 10.1963 11.5899 3.1951 -0.4676 -1.2135 0.1525 -1.5796 1.3211 -0.7443 -1.7481 -0.9222 0.4971 -0.2343 1.1422 0.739 1.2423 -0.7377 0.8073 0.7456 -0.2135 -0.7482 -0.241 0.7865 -0.256 -0.7135 1.249 -0.2544 -0.2477 -0.2135 1.2865 0.7523 -0.751 0.7865 0.3964 -0.7135 1.358 1.7157 1.7188 -1.2111 -1.2142 0.7012 1.391 0.2324 0.2355 1.7481 -1.3335 1.869 -0.5664 1.9065 1.0644 -1.371 1.0965 3 8 8 8 8 8 8 8 8 8 8 8 8 12 16 16 17 17 20 22 23 24 25 25 26 27 13 23 24 20 22 27 26 28 29 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 729 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B39804000000000000000000000000001600000003C6080000000000000B14000001F04100000000C2CE1D816300683C004088802215210008208006420100888818E0CC80E2636A4B53B8F3968E6F61198A98798C8E08E20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[4-[2-[4-oxo-6-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethoxy]phenyl]methyl]thiazolidine-2,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[4-[2-[4-oxo-6-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethoxy]phenyl]methyl]thiazolidine-2,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[4-[2-[4-oxo-6-(trifluoromethyl)-2<I>H</I>-1,3-benzoxazin-3-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[4-[2-[4-oxo-6-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[4-[2-[4-oxidanylidene-6-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[2-[4-keto-6-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethoxy]benzyl]thiazolidine-2,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H17F3N2O5S/c22-21(23,24)13-3-6-17-15(10-13)18(27)26(11-31-17)7-8-30-14-4-1-12(2-5-14)9-16-19(28)32-20(29)25-16/h1-6,10,16H,7-9,11H2,(H,25,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RYQXEGQWPUDASS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.08102731 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H17F3N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1N(C(=O)C2=C(O1)C=CC(=C2)C(F)(F)F)CCOC3=CC=C(C=C3)CC4C(=O)SC(=O)N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1N(C(=O)C2=C(O1)C=CC(=C2)C(F)(F)F)CCOC3=CC=C(C=C3)CC4C(=O)SC(=O)N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.08102731 32 1 0 1 0 0 0 0 1 -1