5204759 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 16 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 22 22 22 25 25 26 26 27 27 28 28 29 29 20 23 30 13 14 15 17 21 23 24 11 12 15 21 22 23 24 25 44 13 31 32 14 33 34 35 36 37 38 16 18 39 18 19 40 20 41 21 24 42 43 26 27 28 45 29 46 30 47 30 48 1 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 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 19 17 41 20 1 21 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 5.6808 2.866 11.9252 8.7631 5.7195 3.9595 4.5981 10.0231 4.5981 2.866 10.231 10.7663 11.1821 11.7173 9.0721 8.2631 7.7631 7.454 7.1753 6.1808 5.5116 3.732 4.7026 3.732 2.866 2 3.732 2 3.732 2.866 10.1448 9.6114 10.2777 11.0573 11.6707 10.891 11.8036 12.337 8.2631 6.8644 7.4274 3.52 3.1215 2.3291 1.4631 4.269 1.4631 4.269 2.4084 -4.7941 4.1249 2.2468 -0.179 2.8696 -0.7941 3.5069 1.2059 -0.7941 4.485 2.8378 4.7941 3.1468 3.1979 3.7857 2.2468 3.1979 1.4378 1.5423 0.7992 0.7059 2.2004 -0.2941 -1.7941 -2.2941 -2.2941 -3.2941 -3.2941 -3.7941 5.099 4.5067 2.4561 2.2903 5.1758 5.3415 2.5328 3.1252 4.4057 3.3895 0.8714 1.2885 0.5983 -0.4841 -1.9841 -1.9841 -3.6041 -3.6041 8 8 8 8 8 1 8 8 8 8 8 8 4 4 15 16 17 19 25 25 26 27 28 29 15 17 16 18 18 20 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 707 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B39004000000000000000000000000001624000003C400000000000000001C000001F0410000000080CE1D00E30C483C004488800A55250008208006D22100888018E6CC80E6632C4B5BB9F3928E4D631D8E987BC00000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-fluorophenyl)-2-[5-[(5-morpholino-2-furyl)methylene]-2,4-dioxo-thiazolidin-3-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-fluorophenyl)-2-[5-[[5-(4-morpholinyl)-2-furanyl]methylidene]-2,4-dioxo-3-thiazolidinyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-fluorophenyl)-2-[5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-fluorophenyl)-2-[5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-fluorophenyl)-2-[5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2,4-bis(oxidanylidene)-1,3-thiazolidin-3-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2,4-diketo-5-[(5-morpholino-2-furyl)methylene]thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H18FN3O5S/c21-13-1-3-14(4-2-13)22-17(25)12-24-19(26)16(30-20(24)27)11-15-5-6-18(29-15)23-7-9-28-10-8-23/h1-6,11H,7-10,12H2,(H,22,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MQXJLWKUCSPXST-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.09512002 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H18FN3O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C2=CC=C(O2)C=C3C(=O)N(C(=O)S3)CC(=O)NC4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C2=CC=C(O2)C=C3C(=O)N(C(=O)S3)CC(=O)NC4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 117 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.09512002 30 0 0 0 1 0 1 0 1 -1