15945127 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 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 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 17 18 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 29 31 31 31 18 19 10 15 13 16 14 17 19 30 31 11 17 19 12 14 39 13 14 32 12 33 34 35 36 37 38 16 20 21 18 22 23 40 24 41 25 42 24 43 44 26 27 28 45 29 46 30 47 30 48 49 50 51 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 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 10 2 13 14 32 3 1 18 1 17 22 42 25 2 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 10.9449 4.666 4.666 6.3981 10.9836 9.2236 14.0663 9.8622 7.2641 5.5321 8.9962 8.1301 5.5321 6.3981 3.8 3.8 10.7757 11.4449 9.9667 2.9061 2.9061 12.4394 2 2 12.8461 12.2583 13.8406 12.6651 14.2474 13.6596 15.0609 5.5321 9.3947 8.5976 7.7316 8.5287 6.1426 5.7441 7.2641 2.9132 2.9132 12.8038 1.4643 1.4643 11.6417 14.2051 12.3006 14.864 15.1257 15.6775 14.996 -2.134 -0.9316 1.0684 -1.9316 0.4533 -2.5952 2.4907 -0.9316 -0.4316 -0.4316 -0.4316 -0.9316 0.5684 -0.9316 -0.4316 0.5684 -0.5249 -1.268 -1.9261 -0.9662 1.1031 -1.1635 -0.4524 0.5892 -0.2499 0.5591 -0.1454 1.4726 0.7682 1.5772 2.5952 -1.0516 0.0434 0.0434 -1.4065 -1.4065 0.4607 1.151 0.1884 -1.5862 1.723 -1.6651 -0.7645 0.9013 0.4943 -0.647 1.9742 0.833 1.9786 2.66 3.2118 3 8 8 8 8 8 8 8 8 8 8 8 8 10 15 15 16 20 21 23 25 25 26 27 28 29 14 16 20 21 23 24 24 26 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 721 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000000160000000346080000000000000914000001E04100000000C14E1D806320683C004088802215210028208006020100888814E88C80F662684311E973822A6F6319AA98780C0000E20000000000040004000000000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[(5E)-5-[(4-methoxyphenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-3-thiazolidinyl]ethyl]-2,3-dihydro-1,4-benzodioxin-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-[(5<I>E</I>)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-bis(oxidanylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[(5E)-2,4-diketo-5-p-anisylidene-thiazolidin-3-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H20N2O6S/c1-28-15-8-6-14(7-9-15)12-19-21(26)24(22(27)31-19)11-10-23-20(25)18-13-29-16-4-2-3-5-17(16)30-18/h2-9,12,18H,10-11,13H2,1H3,(H,23,25)/b19-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JLXJZVIFHCHJSG-XDHOZWIPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.10420754 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H20N2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C=C2C(=O)N(C(=O)S2)CCNC(=O)C3COC4=CC=CC=C4O3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)/C=C/2\C(=O)N(C(=O)S2)CCNC(=O)C3COC4=CC=CC=C4O3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.10420754 31 1 0 1 1 1 0 0 1 -1