67694411 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 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 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 10 11 11 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 26 27 28 30 30 30 25 29 11 17 10 20 12 25 29 9 11 12 15 29 44 10 13 31 32 33 34 35 14 36 37 38 17 19 16 25 39 18 40 41 21 23 24 22 42 26 27 28 43 28 30 26 45 27 46 47 48 49 50 51 52 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 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 9 7 10 13 31 3 1 15 8 16 25 39 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 14.407 5.5301 8.9942 5.5301 12.6857 15.9016 6.3961 14.2379 7.2622 8.1282 6.3961 5.5301 7.2622 4.6641 13.3244 12.4583 4.6641 11.5923 3.7702 9.8602 3.7702 2.8641 10.7263 11.5923 13.4289 9.8602 10.7263 2.8641 14.907 2 6.7252 8.5267 7.7297 7.0067 6.6082 6.6422 7.2622 7.8822 13.3568 12.8569 12.0598 3.7773 3.7773 14.3668 10.7263 12.1292 9.3233 10.7263 2.3284 1.6879 1.4643 2.3121 -0.459 1.2434 -0.7566 -1.7566 -0.9202 0.5115 -0.2566 1.1501 -0.7566 -0.2566 0.7434 -0.7566 -1.7566 -0.2566 0.7434 1.2434 0.7434 0.7434 -0.7913 -0.2566 1.2781 -0.2774 1.2434 -0.2566 -0.2511 0.7434 -0.7566 0.7642 0.407 -0.7807 -1.0666 0.2184 0.2184 0.6357 1.326 -1.7566 -2.3766 -1.7566 1.3626 1.7184 1.7184 -1.4112 1.898 1.7566 1.8634 -0.5666 1.0534 -1.3766 1.0763 -0.245 -1.0928 -1.3165 3 8 8 3 8 8 8 8 8 8 8 8 8 8 9 14 14 15 17 18 18 19 20 20 21 22 23 24 13 17 19 16 21 23 24 22 26 27 28 28 26 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 666 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 6 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-(6-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)propoxy]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-(6-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)propoxy]phenyl]methyl]thiazolidine-2,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[4-[2-(6-methyl-4-oxo-2<I>H</I>-1,3-benzoxazin-3-yl)propoxy]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-(6-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)propoxy]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-(6-methyl-4-oxidanylidene-2H-1,3-benzoxazin-3-yl)propoxy]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-methyl-2H-1,3-benzoxazin-3-yl)propoxy]benzyl]thiazolidine-2,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22N2O5S/c1-13-3-8-19-17(9-13)20(25)24(12-29-19)14(2)11-28-16-6-4-15(5-7-16)10-18-21(26)30-22(27)23-18/h3-9,14,18H,10-12H2,1-2H3,(H,23,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BDXXPNTUDSHWHG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.12494298 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)OCN(C2=O)C(C)COC3=CC=C(C=C3)CC4C(=O)SC(=O)N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)OCN(C2=O)C(C)COC3=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 2021.05.07 426.12494298 30 2 0 2 0 0 0 0 1 -1