53206458 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 17 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 12 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 23 25 25 26 26 27 28 24 13 14 8 13 29 6 14 36 17 27 28 9 10 11 14 15 30 16 31 13 19 20 16 32 33 18 23 25 26 21 34 22 35 24 37 24 38 39 40 41 27 42 28 43 44 45 1 2 2 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 6 -1 5 17 18 23 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 9.7942 10.6603 7.1962 8.9282 6.3301 5.4641 2 8.9282 8.0622 9.7942 8.0622 9.7942 9.7942 7.1962 9.7942 8.9282 4.5981 3.732 8.9282 10.6603 8.9282 10.6603 4.5981 9.7942 2.866 3.732 2 2.866 8.3913 10.3312 7.5252 10.3312 8.9282 8.3913 11.1972 6.3301 8.3913 11.1972 3.9781 4.5981 5.2181 2.866 4.269 1.4631 2.866 3.75 -0.75 -0.75 -0.75 -2.25 -1.75 -0.75 -1.75 -2.25 -2.25 -3.25 0.75 -0.25 -1.75 -3.25 -3.75 -2.25 -1.75 1.25 1.25 2.25 2.25 -3.25 2.75 -2.25 -0.75 -1.75 -0.25 -0.44 -1.94 -3.56 -3.56 -4.37 0.94 0.94 -2.87 2.56 2.56 -3.25 -3.87 -3.25 -2.87 -0.44 -2.06 0.37 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 10 11 12 12 15 18 18 19 20 21 22 25 26 27 28 9 10 11 15 16 19 20 16 25 26 21 22 24 24 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 569 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07BB0000400000000000000000000000000000000003C608000000000000001D000001E02180000000C0AC19A243EC092EA1000A803357754009280203507201AD8213866D80820FAC1D791842188609C00C8C9C71888008E04000000000200000800000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-chlorobenzoyl)amino]-N-[(E)-1-(4-pyridyl)ethylideneamino]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[(4-chlorophenyl)-oxomethyl]amino]-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-chlorobenzoyl)amino]-<I>N</I>-[(<I>E</I>)-1-pyridin-4-ylethylideneamino]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-chlorobenzoyl)amino]-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-chlorophenyl)carbonylamino]-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-chlorobenzoyl)amino]-N-[(E)-1-(4-pyridyl)ethylideneamino]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H17ClN4O2/c1-14(15-10-12-23-13-11-15)25-26-21(28)18-4-2-3-5-19(18)24-20(27)16-6-8-17(22)9-7-16/h2-13H,1H3,(H,24,27)(H,26,28)/b25-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RGPNMWFLDDVKBB-AFUMVMLFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.1040035 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H17ClN4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=NNC(=O)C1=CC=CC=C1NC(=O)C2=CC=C(C=C2)Cl)C3=CC=NC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C(=N\NC(=O)C1=CC=CC=C1NC(=O)C2=CC=C(C=C2)Cl)/C3=CC=NC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.1040035 28 0 0 0 1 1 0 0 1 -1