9908833 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 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 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 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 19 19 20 20 21 21 22 23 24 24 25 25 27 27 28 10 26 13 17 14 19 15 18 26 11 13 15 18 26 43 10 12 29 30 18 31 14 32 33 20 21 34 35 36 37 16 17 24 25 22 23 22 38 23 39 40 41 27 42 28 44 28 45 46 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 10 1 9 18 31 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 12.5648 4.666 8.1301 4.666 13.5817 13.9497 5.5321 14.0429 11.5942 12.4603 6.3981 10.7282 5.5321 7.2641 4.666 3.8 3.8 13.3738 8.9962 9.8622 10.7282 8.9962 9.8622 2.9061 2.9061 13.5429 2 2 11.9928 11.1957 11.9403 5.9996 6.7966 6.1426 5.7441 7.6626 6.8656 9.8622 11.2651 8.4592 9.8622 2.9132 14.6595 2.9132 1.4643 1.4643 -0.437 1.0576 -0.9424 -1.9424 1.9424 -1.5584 -0.4424 0.2212 1.0576 0.5576 -0.9424 0.5576 0.5576 -0.4424 -0.9424 -0.4424 0.5576 0.9643 -0.4424 1.0576 -0.4424 0.5576 -0.9424 -0.9771 1.0922 -0.6449 -0.4633 0.5784 1.5325 1.5325 0.2199 -1.4174 -1.4174 0.4499 1.1402 0.0325 0.0325 1.6776 -0.7524 0.8676 -1.5624 -1.5971 0.286 1.7122 -0.7753 0.8904 3 8 8 8 8 8 8 8 8 8 8 8 8 10 12 12 16 16 17 19 19 20 21 24 25 27 9 20 21 17 24 25 22 23 22 23 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 607 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 00000371E07B38004000000000000000000000000001600000003C6080000000000000B14000001E04100000000C04E5D806B00683C004088802215210008208006420100888010E0CC80E2636A4B51B8F3968E6F63198A98798C8A08E20000000000800004000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]thiazolidine-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]thiazolidine-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[4-[2-(4-oxo-2<I>H</I>-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[4-[2-(4-oxidanylidene-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[4-[2-(4-keto-2H-1,3-benzoxazin-3-yl)ethoxy]benzyl]thiazolidine-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H18N2O5S/c23-18-17(28-20(25)21-18)11-13-5-7-14(8-6-13)26-10-9-22-12-27-16-4-2-1-3-15(16)19(22)24/h1-8,17H,9-12H2,(H,21,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RFMNEXVCPAPDRA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.09364285 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H18N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1N(C(=O)C2=CC=CC=C2O1)CCOC3=CC=C(C=C3)CC4C(=O)NC(=O)S4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1N(C(=O)C2=CC=CC=C2O1)CCOC3=CC=C(C=C3)CC4C(=O)NC(=O)S4 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 2021.05.07 398.09364285 28 1 0 1 0 0 0 0 1 -1