1965991 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 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 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 13 13 14 15 15 17 17 18 18 19 20 20 20 21 21 22 22 23 24 24 25 23 5 13 11 15 16 9 10 9 16 10 35 10 12 16 14 12 18 26 14 20 27 17 19 21 22 19 28 29 30 31 32 23 33 24 34 25 25 36 37 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 8 10 16 12 26 11 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 2 11.1576 5.8338 7.6133 10.2114 9.3454 9.3454 8.4793 10.2114 9.3454 6.7473 7.6133 11.7412 11.1576 5.1646 8.4793 4.1701 6.6428 5.6646 12.7412 3.5823 3.7634 2.5878 2.7688 2.181 7.6133 11.3502 7.1035 5.4124 12.7412 13.3612 12.7412 3.8345 4.1278 9.8823 2.5167 1.5644 1.7777 -0.2724 -0.3744 1.5323 0.0323 1.5323 -1.4677 0.0323 1.0323 -0.4677 0.0323 -0.4677 0.5323 1.337 0.3687 1.0323 0.2642 1.0268 1.2347 0.5323 1.0732 -0.6494 0.9687 -0.7539 0.0551 -1.0877 1.9264 1.4417 1.8011 -0.0877 0.5323 1.1523 1.6396 -1.151 -1.7777 -1.3203 -0.0097 8 8 8 8 8 8 8 8 8 8 8 3 3 11 15 17 17 18 21 22 23 24 11 15 18 19 21 22 19 23 24 25 25 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 700 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 00000371C07B300004000000000000000000000000012200000030400000000000004001C000001E02140000000C06819820330482500440A802A3723400820801A42500298801360AD80C263A857F1A863920A4C01188A98788C8F08E00000020000000000000004000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6Z)-6-[[5-(3-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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-chlorophenyl)-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/C18H12ClN3O3/c1-10-7-16-21-18(23)14(17(20)22(16)25-10)9-13-5-6-15(24-13)11-3-2-4-12(19)8-11/h2-9,20H,1H3/b14-9-,20-17? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZOQMXKZAELZTFZ-FMVWKBIMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.0567189 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H12ClN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=NC(=O)C(=CC3=CC=C(O3)C4=CC(=CC=C4)Cl)C(=N)N2O1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=NC(=O)/C(=C\C3=CC=C(O3)C4=CC(=CC=C4)Cl)/C(=N)N2O1 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 2021.05.07 353.0567189 25 0 0 0 1 1 0 0 1 -1