67694074 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 16 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 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 3 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 15 15 15 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 23 24 25 25 27 27 28 28 29 29 29 30 31 26 32 10 14 21 25 16 26 32 14 15 16 17 32 51 10 11 19 12 13 33 34 16 22 20 35 36 37 38 21 39 40 18 26 41 23 42 43 24 44 29 45 46 47 48 24 49 27 28 50 30 31 30 52 31 53 54 55 56 57 58 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 17 8 18 26 41 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 14.3341 5.4572 8.9213 5.4572 12.6128 15.8286 6.3232 14.165 3.6972 4.5912 3.7088 4.5912 2.8486 6.3232 7.1893 5.4572 13.2514 12.3854 2.7912 2.8602 8.0553 3.6972 11.5194 2.7912 9.7873 13.356 10.6534 11.5194 2 9.7873 10.6534 14.8341 3.9276 4.3181 2.6298 2.2393 6.5353 6.9338 7.5878 6.7907 13.2839 11.9869 12.7839 2.2554 3.079 3.4695 7.6568 8.4538 3.7044 2.2554 14.2939 10.6534 12.0563 1.6838 1.4667 2.3162 9.2504 10.6534 1.7297 0.0272 2.0272 3.0272 2.1909 0.7591 1.5272 0.1205 -0.0074 0.5272 -1.0074 1.5272 -1.5173 0.5272 2.0272 2.0272 0.5272 0.0272 0.5064 -2.5173 1.5272 2.0619 0.5272 1.5481 1.5272 1.5218 0.0272 1.5272 -3.0272 0.5272 2.0272 0.8637 -1.5875 -0.8926 -0.9372 -1.632 -0.0554 0.6349 2.5022 2.5022 -0.0919 -0.4477 -0.4477 0.1944 -3.0974 -2.4026 1.0523 1.0523 2.6819 1.8601 -0.4859 -0.5928 1.8372 -2.4939 -3.3434 -3.5606 0.2172 2.6472 8 8 8 8 3 8 8 8 8 8 8 8 8 9 9 10 12 17 19 22 23 23 25 25 27 28 10 19 12 22 18 24 24 27 28 30 31 30 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 681 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001600000003C6080000000000000B14000001E04100000000C2CE1D806320683C004088802215210008208006420100888818E0CC80E2636A4B53B8F3968E6F61198A98798C8E08E20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[4-[2-(8-butyl-4-oxo-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-(8-butyl-4-oxo-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-(8-butyl-4-oxo-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-(8-butyl-4-oxo-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-(8-butyl-4-oxidanylidene-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-(8-butyl-4-keto-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/C24H26N2O5S/c1-2-3-5-17-6-4-7-19-21(17)31-15-26(22(19)27)12-13-30-18-10-8-16(9-11-18)14-20-23(28)32-24(29)25-20/h4,6-11,20H,2-3,5,12-15H2,1H3,(H,25,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DXUVAHKQDASEFC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.15624311 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H26N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC1=C2C(=CC=C1)C(=O)N(CO2)CCOC3=CC=C(C=C3)CC4C(=O)SC(=O)N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC1=C2C(=CC=C1)C(=O)N(CO2)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 2021.05.07 454.15624311 32 1 0 1 0 0 0 0 1 -1