67694122 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 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 28 29 27 30 9 15 16 22 13 27 30 9 10 13 17 30 48 11 12 16 31 32 33 34 35 36 37 38 14 15 19 20 39 40 18 27 41 21 42 43 23 44 24 45 25 26 28 29 24 46 47 28 49 29 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 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 17 8 18 27 41 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 9.2128 4.666 7.2641 4.666 7.4915 10.7073 5.5321 9.0437 5.5321 6.3981 6.5321 6.0321 4.666 3.8 3.8 6.3981 8.1301 7.2641 2.9061 2.9061 7.2641 7.2641 2 2 8.1301 6.3981 8.2347 8.1301 6.3981 9.7128 7.0087 6.6101 6.5321 7.1521 6.5321 6.569 6.3421 5.4951 5.7875 6.186 8.1626 6.6535 7.0521 2.9132 2.9132 1.4643 1.4643 9.1726 8.6671 5.8612 8.6671 5.8612 -4.5536 4.6488 1.1488 1.6488 -5.0148 -3.5831 3.1488 -2.9444 4.1488 2.6488 4.1488 5.0148 2.6488 3.1488 4.1488 1.6488 -3.3512 -2.8512 2.6142 4.6835 -1.8512 0.1488 3.128 4.1696 -1.3512 -1.3512 -4.3457 -0.3512 -0.3512 -3.6876 2.5412 3.2314 3.5288 4.1488 4.7688 4.7048 5.5518 5.3248 1.7565 1.0662 -2.732 -2.7435 -3.4338 1.9942 5.3034 2.8159 4.4817 -2.338 -1.6612 -1.6612 -0.0412 -0.0412 8 8 8 3 8 8 8 8 8 8 8 8 8 14 14 15 17 19 20 21 21 22 22 23 25 26 15 19 20 18 23 24 25 26 28 29 24 28 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 676 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-(2,2-dimethyl-4-oxo-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-(2,2-dimethyl-4-oxo-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-(2,2-dimethyl-4-oxo-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-(2,2-dimethyl-4-oxo-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-(2,2-dimethyl-4-oxidanylidene-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-2,2-dimethyl-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/C22H22N2O5S/c1-22(2)24(19(25)16-5-3-4-6-18(16)29-22)11-12-28-15-9-7-14(8-10-15)13-17-20(26)30-21(27)23-17/h3-10,17H,11-13H2,1-2H3,(H,23,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NDSJERYSDVDZQP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 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(N(C(=O)C2=CC=CC=C2O1)CCOC3=CC=C(C=C3)CC4C(=O)SC(=O)N4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(N(C(=O)C2=CC=CC=C2O1)CCOC3=CC=C(C=C3)CC4C(=O)SC(=O)N4)C 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