67694204 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 53 54 55 56 57 16 8 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 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 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 13 14 14 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 28 29 30 30 31 32 32 32 27 33 10 15 16 24 12 13 27 33 10 11 13 18 33 48 12 34 16 35 36 17 14 15 22 23 37 38 20 39 40 19 27 41 21 42 43 32 44 45 25 26 30 46 31 47 28 29 28 49 29 50 51 52 31 53 54 55 56 57 1 1 1 1 1 1 2 2 2 2 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 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 10 2 8 12 34 3 1 18 9 19 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 53 54 55 56 57 9.7128 4.666 7.2641 7.2641 4.666 9.2516 9.6196 5.5321 8.2347 5.5321 6.3981 6.3981 4.666 3.8 3.8 6.3981 6.3981 8.1301 7.2641 7.2641 7.2641 2.9061 2.9061 7.2641 6.3981 8.1301 9.0437 6.3981 8.1301 2 2 7.2641 9.2128 5.5321 7.0087 6.6101 5.7875 6.186 6.186 5.7875 7.6102 6.6535 7.0521 7.4762 7.8747 2.9132 2.9132 7.7739 5.8612 8.6671 5.8612 8.6671 1.4643 1.4643 7.8841 7.2641 6.6441 -4.5284 3.808 0.308 3.308 0.808 -2.8071 -6.308 2.308 -5.1865 3.308 1.808 3.808 1.808 2.308 3.308 0.808 4.808 -4.192 -3.692 5.308 -2.692 1.7733 3.8426 -0.692 -2.192 -2.192 -3.7853 -1.192 -1.192 2.2872 3.3288 6.308 -5.3944 3.928 1.7003 2.3906 0.9157 0.2254 5.3906 4.7003 -4.5297 -3.5844 -4.2746 4.7254 5.4156 1.1534 4.4626 -5.6014 -2.502 -2.502 -0.882 -0.882 1.9751 3.6409 6.308 6.928 6.308 3 8 8 8 3 8 8 8 8 8 8 8 8 8 10 14 14 15 18 21 21 22 23 24 24 25 26 30 12 15 22 23 19 25 26 30 31 28 29 28 29 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 753 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001600000003C6080000000000000B14000001E04100000000C2CE1D806320683C004088802A1521002820800642010088881CE0CC80E2636A4B53F8F3968E6F61198A98798C8A08E20000000000800004000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[4-[2-(2-butanoyl-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-[4-oxo-2-(1-oxobutyl)-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-butanoyl-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-butanoyl-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-butanoyl-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-(2-butyryl-4-keto-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/C24H24N2O6S/c1-2-5-19(27)22-26(21(28)17-6-3-4-7-20(17)32-22)12-13-31-16-10-8-15(9-11-16)14-18-23(29)33-24(30)25-18/h3-4,6-11,18,22H,2,5,12-14H2,1H3,(H,25,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DSARETUBOMMVNE-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 2021.05.07 468.13550766 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H24N2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)C1N(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 CCCC(=O)C1N(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 2021.05.07 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.13550766 33 2 0 2 0 0 0 0 1 -1