29168725 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 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 4 -1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 8 10 10 12 12 13 13 15 16 16 17 17 18 19 19 20 20 21 11 15 21 9 14 7 9 11 11 14 12 13 9 10 14 15 22 16 23 17 24 19 18 25 18 26 27 20 28 21 29 30 2 1 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 8 9 14 10 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 7.9128 2.6691 4.4487 6.1808 6.1808 7.0468 6.1808 5.3147 5.3147 4.4487 7.0468 5.3147 7.0468 6.1808 3.5827 5.3147 7.0468 6.1808 3.4782 2.5 2 4.4487 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 1.5 0.5 2 0.5 -1.5 -1.5 2 1.5 -2.5 -2.5 -3 0.5055 0.2976 1.1636 2.62 -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 7 7 12 13 15 16 17 19 20 15 21 12 13 16 17 19 18 18 20 21 -1 Compound Canonicalized 5 2009.05.18 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 509 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 0 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 00000371C073300040000000000000000000000000012000000030400000000000000001C000001E04000000000C0CA1900231C483000440AC02AD72D400820800252208088801266CD88C2636C4B59B863928E6E513C8E9A79800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-5-(2-furylmethylene)-6-oxo-1-phenyl-2-thioxo-pyrimidin-4-olate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-5-(2-furanylmethylidene)-6-oxo-1-phenyl-2-sulfanylidene-4-pyrimidinolate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>Z</I>)-5-(furan-2-ylmethylidene)-6-oxo-1-phenyl-2-sulfanylidenepyrimidin-4-olate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-5-(furan-2-ylmethylidene)-6-oxo-1-phenyl-2-sulfanylidenepyrimidin-4-olate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-5-(furan-2-ylmethylidene)-6-oxidanylidene-1-phenyl-2-sulfanylidene-pyrimidin-4-olate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-5-(2-furfurylidene)-6-keto-1-phenyl-2-thioxo-pyrimidin-4-olate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 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)/p-1/b12-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FRHKAWLBQUZJAR-XFXZXTDPSA-M 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 2021.05.07 297.03338833 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H9N2O3S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=CO3)C(=NC2=S)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)N2C(=O)/C(=C\C3=CC=CO3)/C(=NC2=S)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.03338833 21 0 0 0 1 1 0 0 1 -1