67694261 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 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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 22 22 23 23 24 24 25 26 27 27 28 21 29 9 16 15 19 12 21 29 9 10 12 11 29 41 17 30 15 31 32 13 21 33 14 18 34 35 16 20 36 37 24 38 39 40 22 23 25 26 27 42 25 43 26 44 28 45 46 47 28 48 49 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 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 9 2 7 17 30 3 1 11 8 13 21 33 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 13.5429 4.666 8.1301 4.666 11.8216 15.0375 5.5321 13.3738 5.5321 6.3981 12.4603 4.666 11.5942 3.8 7.2641 3.8 6.3981 10.7282 8.9962 2.9061 12.5648 9.8622 10.7282 2.9061 8.9962 9.8622 2 2 14.0429 5.5321 5.9996 6.7966 12.4927 11.9928 11.1957 7.6626 6.8656 6.7081 6.935 6.0881 13.5027 2.9132 9.8622 11.2651 2.9132 8.4592 9.8622 1.4643 1.4643 -0.459 1.2434 -0.7566 -1.7566 -0.9202 0.5115 -0.2566 1.1501 0.7434 -0.7566 0.7434 -0.7566 1.2434 -0.2566 -0.2566 0.7434 1.2434 0.7434 -0.2566 -0.7913 -0.2511 1.2434 -0.2566 1.2781 0.7434 -0.7566 -0.2774 0.7642 0.407 1.3634 -1.2315 -1.2315 1.3626 1.7184 1.7184 0.2184 0.2184 0.7065 1.5534 1.7803 1.7566 -1.4112 1.8634 -0.5666 1.898 1.0534 -1.3766 -0.5895 1.0763 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 11 14 14 16 18 18 19 19 20 22 23 24 27 17 13 16 20 24 22 23 25 26 27 25 26 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 637 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 00000371E07B38004000000000000000000000000001600000003C6080000000000000B14000001E04100000000C2CE1D806320683C004088802215210008208006420100888818E0CC80E2636A4B53B8F3968E6F61198A98798C8A08E20000000000800004000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[4-[2-(2-methyl-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-(2-methyl-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-(2-methyl-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-(2-methyl-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-(2-methyl-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-(4-keto-2-methyl-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/C21H20N2O5S/c1-13-23(19(24)16-4-2-3-5-18(16)28-13)10-11-27-15-8-6-14(7-9-15)12-17-20(25)29-21(26)22-17/h2-9,13,17H,10-12H2,1H3,(H,22,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GNEUVNJXAISBNJ-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 2021.05.07 412.10929292 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1N(C(=O)C2=CC=CC=C2O1)CCOC3=CC=C(C=C3)CC4C(=O)SC(=O)N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1N(C(=O)C2=CC=CC=C2O1)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 2021.05.07 412.10929292 29 2 0 2 0 0 0 0 1 -1