9467986 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 16 8 8 8 8 7 7 7 7 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 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 16 16 17 18 19 19 19 19 20 20 21 24 25 26 26 27 27 28 21 22 15 23 25 28 24 11 15 32 18 22 22 23 40 20 24 41 11 12 13 16 15 29 30 14 31 17 18 17 33 34 21 20 23 35 36 37 38 39 25 26 27 42 28 43 44 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 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 9.8241 16.0347 8.1486 2.9136 4.9839 14.4511 9.9932 8.3296 5.165 13.5049 13.5049 14.4511 12.6388 11.7728 15.0347 12.6388 11.7728 10.9068 6.7473 6.1595 10.8023 9.3241 7.7418 4.5772 3.5827 3.0827 2.1045 2 14.9885 14.2001 12.6388 14.6437 12.6388 11.2359 6.19 6.9182 6.7168 5.9886 11.263 8.0774 4.9128 3.3348 1.6438 1.4631 0.7178 -1.4847 1.4698 2.6038 2.8787 -2.2894 -0.8914 -0.2528 1.1562 -0.9847 -1.9847 -0.68 -0.4847 -0.9847 -1.4847 -2.4847 -1.9847 -0.4847 0.4517 1.2607 0.5098 -0.1483 0.5562 1.9652 1.8607 0.9946 1.2026 2.1971 -0.3707 -0.113 0.1353 -2.8787 -3.1047 -2.2947 0.1799 -0.1443 1.5325 1.8567 0.9247 -0.8192 0.5898 0.4282 0.7877 2.5071 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 7 7 10 10 11 13 14 16 18 25 26 27 21 22 25 28 18 22 11 13 16 14 17 17 21 26 27 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 619 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 3 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 00000371E07BB800400000000000000000000000000162C4800030000000000000005801F000001E04100000000C0CE5DE06B1D592C81448AC03AD72F40282F8A9652A390988B5FE6CD88E26BAE4FDBF873928ECD713D8E9A79C9FC28E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-oxo-3-[[4-(2-oxoindolin-5-yl)thiazol-2-yl]amino]propyl]furan-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-oxo-3-[[4-(2-oxo-1,3-dihydroindol-5-yl)-2-thiazolyl]amino]propyl]-2-furancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-oxo-3-[[4-(2-oxo-1,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]amino]propyl]furan-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-oxo-3-[[4-(2-oxo-1,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]amino]propyl]furan-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-oxidanylidene-3-[[4-(2-oxidanylidene-1,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]amino]propyl]furan-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-keto-3-[[4-(2-ketoindolin-5-yl)thiazol-2-yl]amino]propyl]-2-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H16N4O4S/c24-16(5-6-20-18(26)15-2-1-7-27-15)23-19-22-14(10-28-19)11-3-4-13-12(8-11)9-17(25)21-13/h1-4,7-8,10H,5-6,9H2,(H,20,26)(H,21,25)(H,22,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QLRHGEZVKBVRFO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.08922618 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H16N4O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2=C(C=CC(=C2)C3=CSC(=N3)NC(=O)CCNC(=O)C4=CC=CO4)NC1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2=C(C=CC(=C2)C3=CSC(=N3)NC(=O)CCNC(=O)C4=CC=CO4)NC1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 142 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.08922618 28 0 0 0 0 0 0 0 1 -1