1559792 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 16 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 10 15 21 9 11 8 9 10 10 11 23 9 11 12 13 14 15 22 16 24 17 25 19 18 26 18 27 28 20 29 21 30 31 2 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 7 9 11 12 15 22 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 7.9128 2.6691 4.4487 6.1808 6.1808 7.0468 5.3147 6.1808 5.3147 7.0468 6.1808 4.4487 5.3147 7.0468 3.5827 5.3147 7.0468 6.1808 3.4782 2.5 2 4.4487 7.5837 4.7778 7.5837 4.7778 7.5837 6.1808 3.9389 2.2478 1.3834 0 1.9067 -0 3 0 1.5 1.5 -1 0.5 0.5 2 2 -1.5 -1.5 1.5 -2.5 -2.5 -3 0.5055 0.2976 1.1636 2.62 1.81 -1.19 -1.19 -2.81 -2.81 -3.62 0.0906 -0.2688 1.2284 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 13 14 15 16 17 19 20 15 21 13 14 16 17 19 18 18 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 497 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07330004000000000000000000000000001200000003C400000000000000001C000001E04100000000C0CA1900231C483C004408C02AD52D000820800252209088801066CC88C263ACCF59B863928ECC513C8E9A79800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-(2-furylmethylene)-1-phenyl-2-thioxo-hexahydropyrimidine-4,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-(2-furanylmethylidene)-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>Z</I>)-5-(furan-2-ylmethylidene)-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-(furan-2-ylmethylidene)-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-(furan-2-ylmethylidene)-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-(2-furfurylidene)-1-phenyl-2-thioxo-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H10N2O3S/c18-13-12(9-11-7-4-8-20-11)14(19)17(15(21)16-13)10-5-2-1-3-6-10/h1-9H,(H,16,18,21)/b12-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FRHKAWLBQUZJAR-XFXZXTDPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.04121336 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H10N2O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=CO3)C(=O)NC2=S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N2C(=O)/C(=C\C3=CC=CO3)/C(=O)NC2=S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 94.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.04121336 21 0 0 0 1 1 0 0 1 -1