67694066 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 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 30 30 30 19 29 13 18 16 20 14 19 29 9 13 14 11 29 42 10 31 32 16 33 34 12 19 35 17 36 37 38 39 15 18 21 40 41 22 23 24 26 27 28 43 26 44 27 45 25 46 28 30 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 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 11 8 12 19 35 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 15.7731 5.5301 9.8602 5.5301 15.3118 15.6798 6.3961 14.2949 7.2622 8.1282 14.1904 13.3244 6.3961 5.5301 4.6641 8.9942 12.4583 4.6641 15.1039 10.7263 3.7702 11.5923 12.4583 3.7702 2.8641 10.7263 11.5923 2.8641 15.2731 2 6.8636 7.6607 8.5267 7.7297 13.6704 12.9258 13.7229 7.0067 6.6082 8.5957 9.3928 13.8342 3.7773 11.5923 12.9953 3.7773 10.1893 11.5923 2.3284 2.3121 1.4643 1.6879 -0.4885 2.1751 0.6751 -0.8249 -2.2098 1.2911 0.6751 0.1696 0.1751 0.6751 -0.8249 -1.3249 1.6751 0.1751 0.6751 0.1751 -0.8249 1.6751 -1.2316 0.1751 0.1404 -1.3249 0.1751 2.2098 1.6959 -0.8249 0.6751 0.6543 0.3775 2.1993 -0.2998 -0.2998 1.1501 1.1501 -0.4872 -1.7998 -1.7998 1.5674 2.2577 -0.2998 -0.2998 0.5845 -0.4795 -1.9449 0.4851 2.8297 -1.1349 1.2951 0.3422 2.735 2.5113 1.6635 3 8 8 8 8 8 8 8 8 8 8 8 8 11 15 15 17 17 18 20 20 21 22 23 24 25 12 18 21 22 23 24 26 27 28 26 27 25 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 651 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001600000003C6080000000000000B14000001E04100000000C2CE1D806320683C004088802215210008208006420100888818E0CC80C2636A4B53B8E3968E6F61188A98798C8B08E6000010000080000C000020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[4-[3-(7-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-[3-(7-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-[3-(7-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-[3-(7-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-[3-(7-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-[3-(4-keto-7-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/c1-14-3-8-17-19(11-14)29-13-24(20(17)25)9-2-10-28-16-6-4-15(5-7-16)12-18-21(26)30-22(27)23-18/h3-8,11,18H,2,9-10,12-13H2,1H3,(H,23,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VFABCVWARYPHNY-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)C(=O)N(CO2)CCCOC3=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)C(=O)N(CO2)CCCOC3=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 1 0 1 0 0 0 0 1 -1