56691984 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 16 8 8 8 7 7 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 3 4 4 5 5 5 6 6 6 7 7 8 8 8 12 12 13 13 14 14 15 15 15 16 16 16 17 18 19 20 20 20 21 21 22 22 23 10 9 11 19 23 7 9 10 10 11 16 12 13 9 11 14 17 24 18 25 19 26 17 18 20 27 28 29 30 31 21 32 33 34 22 35 23 36 37 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 8 9 11 14 26 19 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 6.2731 2.809 4.5411 3.618 4.5411 5.4071 4.5411 3.675 3.675 5.4071 4.5411 3.675 5.4071 2.809 4.5411 6.2731 3.675 5.4071 2.809 4.5411 2 2.309 3.309 3.1381 5.944 2.2721 6.5831 6.81 5.9631 3.1381 5.944 3.9211 4.5411 5.1611 1.4103 1.9446 3.6734 -0.2694 -0.2694 2.7306 3.3184 -0.2694 1.2306 -1.2694 1.2306 0.2306 0.2306 1.7306 -1.7694 -1.7694 1.7306 -3.2694 1.7306 -2.7694 -2.7694 2.7306 -4.2694 3.3184 4.2694 4.2694 -1.4594 -1.4594 1.4206 1.1936 2.0406 2.2675 -3.0794 -3.0794 -4.2694 -4.8894 -4.2694 3.1268 4.771 4.771 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 12 13 15 15 19 21 22 19 23 12 13 17 18 17 18 21 22 23 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 552 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 00000371C07B30004000000000000000000000000001200000003C400000000000000001C000001E04000000000C0CA1980633C4830004408C02AD52D0008208002522080888010E6CC88C263ACCF59B863928ECC713C8E9A79880000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-(2-furylmethylene)-1-methyl-3-(p-tolyl)-2-thioxo-hexahydropyrimidine-4,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-(2-furanylmethylidene)-1-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>E</I>)-5-(furan-2-ylmethylidene)-1-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-(furan-2-ylmethylidene)-1-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-(furan-2-ylmethylidene)-1-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-(2-furfurylidene)-1-methyl-3-(p-tolyl)-2-thioxo-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H14N2O3S/c1-11-5-7-12(8-6-11)19-16(21)14(10-13-4-3-9-22-13)15(20)18(2)17(19)23/h3-10H,1-2H3/b14-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UBALMODBSHRBIM-GXDHUFHOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.07251349 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H14N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)N2C(=O)C(=CC3=CC=CO3)C(=O)N(C2=S)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC=CO3)/C(=O)N(C2=S)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.07251349 23 0 0 0 1 1 0 0 1 -1