46942389 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 58 59 16 8 8 8 8 8 7 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 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 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 14 14 14 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 25 26 27 27 28 28 29 29 30 30 31 31 32 32 34 34 34 24 26 13 15 23 24 33 34 11 13 14 15 17 42 18 23 24 11 12 15 35 36 37 13 38 39 16 40 41 19 20 18 43 44 45 46 21 47 22 48 25 49 25 50 26 51 27 28 52 29 30 31 53 32 54 33 55 33 56 57 58 59 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 10 11 12 15 35 3 1 26 1 23 27 52 28 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 52 53 54 55 56 57 58 59 3.8366 11.9226 8.0726 4.8535 5.2215 2.866 10.952 7.8916 5.3147 9.4739 9.9739 10.143 11.0565 11.6952 8.4793 12.6462 6.897 6.3092 12.8541 13.3894 13.8052 14.3404 4.6456 4.8147 14.5483 3.732 2.866 2.866 3.732 2 3.732 2 2.866 2 9.2517 9.4075 10.1655 10.453 9.6414 11.2066 11.9862 8.1437 7.0679 6.3398 6.1384 6.8665 12.3934 13.2605 13.9341 14.8012 15.138 2.3291 4.269 1.4631 4.269 1.4631 1.69 1.4631 2.31 2.1651 3.6478 3.8295 -0.2144 3.2865 -3.3295 2.1533 2.1069 1.5069 2.8114 1.9454 3.5545 3.1478 1.4842 2.9159 1.7932 2.2114 1.4024 2.7713 1.124 3.0803 1.433 0.7638 2.373 2.4112 1.1705 0.6705 -0.3295 -0.8295 -0.8295 -1.8295 -1.8295 -2.3295 -3.8295 3.3902 1.6932 1.3557 4.0915 3.919 1.1024 0.9367 1.5405 2.8074 2.4832 0.8064 1.1306 3.1862 0.5176 3.6868 1.0182 2.6028 0.9805 -0.5195 -0.5195 -2.1395 -2.1395 -3.2925 -4.1395 -4.3664 3 8 8 8 8 8 8 8 8 8 8 8 8 10 16 16 19 20 21 22 28 28 29 30 31 32 15 19 20 21 22 25 25 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 817 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000000162C00000306000000000000000014000001E04100000000D04C1D806320683C004088802215210008208006020100888810E0CC80C663A84F11B94302864D63188A98795C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-N-[2-[(5E)-5-[(4-methoxyphenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]-5-oxo-pyrrolidine-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]-5-oxo-1-(phenylmethyl)-3-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-<I>N</I>-[2-[(5<I>E</I>)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-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]-5-oxidanylidene-1-(phenylmethyl)pyrrolidine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-N-[2-[(5E)-2,4-diketo-5-p-anisylidene-thiazolidin-3-yl]ethyl]-5-keto-pyrrolidine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H25N3O5S/c1-33-20-9-7-17(8-10-20)13-21-24(31)28(25(32)34-21)12-11-26-23(30)19-14-22(29)27(16-19)15-18-5-3-2-4-6-18/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,30)/b21-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DETOGPHEGVYEEV-FYJGNVAPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.15149208 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H25N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.5 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)C3CC(=O)N(C3)CC4=CC=CC=C4 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)C3CC(=O)N(C3)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.15149208 34 1 0 1 1 1 0 0 1 -1