46254201 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 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 8 9 11 11 12 12 13 13 14 15 15 16 18 18 19 20 20 21 21 22 22 22 24 25 25 25 26 26 26 23 5 15 11 12 17 9 10 9 17 10 40 10 14 17 16 13 18 14 19 20 21 27 16 25 28 19 29 30 23 31 24 32 23 24 26 33 34 35 36 37 38 39 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 8 10 17 14 27 12 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 2.8135 11.9711 6.6472 8.4268 11.0249 10.1588 10.1588 9.2928 11.0249 10.1588 5.9781 7.5608 4.9836 8.4268 12.5547 11.9711 9.2928 6.4781 7.4562 4.3958 4.5768 2.9945 3.4013 3.5823 13.5547 2 8.4268 12.1637 6.2259 7.917 4.648 4.9413 3.3301 13.5547 14.1747 13.5547 1.9352 1.3834 2.0648 10.6958 1.7777 -0.2724 -0.3744 1.5323 0.0323 1.5323 -1.4677 0.0323 1.0323 -0.4677 0.3687 0.0323 0.2642 -0.4677 0.5323 1.337 1.0323 1.2347 1.0268 1.0732 -0.6494 0.0551 0.9687 -0.7539 0.5323 -0.0494 -1.0877 1.9264 1.8011 1.4417 1.6396 -1.151 -1.3203 -0.0877 0.5323 1.1523 0.5672 -0.1142 -0.666 -1.7777 8 8 8 8 8 8 8 8 8 8 8 3 3 11 12 13 13 18 20 21 22 22 11 12 18 19 20 21 19 23 24 23 24 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 730 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B300004000000000000000000000000012200000030400000000000004001C000001E02140000000C06819820330482500440A802A3723400820801A42500298801360AD80C263A857F1A863920A4C01188A98788C8F08E40000020000100008000004000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6Z)-6-[[5-(3-chloro-4-methyl-phenyl)-2-furyl]methylene]-7-imino-2-methyl-isoxazolo[2,3-a]pyrimidin-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6Z)-6-[[5-(3-chloro-4-methylphenyl)-2-furanyl]methylidene]-7-imino-2-methyl-5-isoxazolo[2,3-a]pyrimidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6<I>Z</I>)-6-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6Z)-6-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6Z)-7-azanylidene-6-[[5-(3-chloranyl-4-methyl-phenyl)furan-2-yl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6Z)-6-[[5-(3-chloro-4-methyl-phenyl)-2-furyl]methylene]-7-imino-2-methyl-isoxazolo[2,3-a]pyrimidin-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H14ClN3O3/c1-10-3-4-12(8-15(10)20)16-6-5-13(25-16)9-14-18(21)23-17(22-19(14)24)7-11(2)26-23/h3-9,21H,1-2H3/b14-9-,21-18? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NPFFVXNFFUTSPB-LCJGLDDCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.0723690 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H14ClN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C2=CC=C(O2)C=C3C(=N)N4C(=NC3=O)C=C(O4)C)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C2=CC=C(O2)/C=C\3/C(=N)N4C(=NC3=O)C=C(O4)C)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.0723690 26 0 0 0 1 1 0 0 1 -1