67694147 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 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 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 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 25 26 26 27 28 29 11 15 13 18 12 28 29 9 11 12 27 29 47 10 30 31 13 32 33 34 35 14 36 37 15 16 17 19 38 20 39 21 22 20 40 41 24 42 25 43 24 25 26 44 45 27 46 28 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 2 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 26 23 46 27 8 28 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 14.909 4.666 8.9962 4.666 14.4477 14.8157 5.5321 13.4308 6.3981 7.2641 5.5321 4.666 8.1301 3.8 3.8 2.9061 2.9061 9.8622 2 2 9.8622 10.7282 11.5942 10.7282 11.5942 12.4603 13.3263 14.2398 14.409 5.9996 6.7966 7.6626 6.8656 6.1426 5.7441 7.7316 8.5287 2.9132 2.9132 1.4643 1.4643 9.3252 10.7282 10.7282 12.1312 12.4603 12.9701 -0.4885 2.1751 0.6751 -0.8249 -2.2098 1.2911 0.6751 0.1696 0.1751 0.6751 1.6751 0.1751 0.1751 0.6751 1.6751 0.1404 2.2098 0.1751 0.6543 1.6959 -0.8249 0.6751 -0.8249 -1.3249 0.1751 -1.3249 -0.8249 -1.2316 0.3775 -0.2998 -0.2998 1.1501 1.1501 1.5674 2.2577 -0.2998 -0.2998 -0.4795 2.8297 0.3422 2.008 -1.1349 1.2951 -1.9449 0.4851 -1.9449 0.5845 8 8 8 8 8 8 8 8 8 8 8 8 1 14 14 15 16 17 18 18 19 21 22 23 23 26 15 16 17 19 20 21 22 20 24 25 24 25 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 674 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 00000371E07B38004000000000000000000000000001600000003C6080000000000000B14000001E04100000000C0CE1D806300683C004088802255250008208006422100888018E0CC80C263684B53B8E3968E6E61188A98798C8208E20000000000800004000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[4-[3-(4-oxo-2H-1,3-benzoxazin-3-yl)propoxy]phenyl]methylene]thiazolidine-2,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[4-[3-(4-oxo-2H-1,3-benzoxazin-3-yl)propoxy]phenyl]methylidene]thiazolidine-2,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[4-[3-(4-oxo-2<I>H</I>-1,3-benzoxazin-3-yl)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[4-[3-(4-oxo-2H-1,3-benzoxazin-3-yl)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[4-[3-(4-oxidanylidene-2H-1,3-benzoxazin-3-yl)propoxy]phenyl]methylidene]-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-2H-1,3-benzoxazin-3-yl)propoxy]benzylidene]thiazolidine-2,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H18N2O5S/c24-19-16-4-1-2-5-18(16)28-13-23(19)10-3-11-27-15-8-6-14(7-9-15)12-17-20(25)29-21(26)22-17/h1-2,4-9,12H,3,10-11,13H2,(H,22,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ISOSCMPSDDGYOS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.09364285 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H18N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1N(C(=O)C2=CC=CC=C2O1)CCCOC3=CC=C(C=C3)C=C4C(=O)SC(=O)N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1N(C(=O)C2=CC=CC=C2O1)CCCOC3=CC=C(C=C3)C=C4C(=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 2021.05.07 410.09364285 29 0 0 0 1 0 1 0 1 -1