2163222 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 27 27 28 28 29 29 30 20 23 26 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 29 45 30 46 30 47 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 1 2 2 1 1 1 1 2 1 1 19 17 41 20 1 21 1 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 7.0468 2 12.1288 8.6172 4.8255 6.5856 5.4641 10.3967 5.4641 3.732 11.2628 10.3967 12.1288 11.2628 9.5307 9.4262 7.948 8.448 6.9535 6.5468 5.5686 4.5981 6.3776 4.5981 3.732 2.866 4.5981 2.866 4.5981 3.732 11.6613 10.8642 9.7862 10.1847 12.7394 12.3408 10.8642 11.6613 9.8869 8.1959 6.5891 4.386 3.9875 3.1951 5.135 2.3291 5.135 3.732 1.2931 -2.0433 1.3408 2.4341 2.6204 -0.4282 -1.0433 2.3408 0.9567 -1.0433 2.8408 1.3408 2.3408 0.8408 2.8408 3.8354 3.1772 4.0433 3.0727 2.1592 1.9513 0.4567 0.55 -0.5433 -2.0433 -2.5433 -2.5433 -3.5433 -3.5433 -4.0433 3.3158 3.3158 1.4485 0.7582 2.2332 2.9234 0.3659 0.3659 4.2502 4.6097 3.5743 1.0393 0.3491 -0.7333 -2.2333 -3.8533 -3.8533 -4.6633 8 8 8 8 8 8 8 8 8 8 8 4 4 15 16 17 25 25 26 27 28 29 15 17 16 18 18 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 2021.10.14 715 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-(2-fluorophenyl)-2-[(5Z)-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-(2-fluorophenyl)-2-[(5Z)-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>-(2-fluorophenyl)-2-[(5<I>Z</I>)-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-(2-fluorophenyl)-2-[(5Z)-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-(2-fluorophenyl)-2-[(5Z)-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-[(5Z)-2,4-diketo-5-[(5-morpholino-2-furyl)methylene]thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H18FN3O5S/c21-14-3-1-2-4-15(14)22-17(25)12-24-19(26)16(30-20(24)27)11-13-5-6-18(29-13)23-7-9-28-10-8-23/h1-6,11H,7-10,12H2,(H,22,25)/b16-11- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DCSOZAWQEHRRPW-WJDWOHSUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 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=CC=C4F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C2=CC=C(O2)/C=C\3/C(=O)N(C(=O)S3)CC(=O)NC4=CC=CC=C4F 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 1 0 0 1 -1