4-[[5-cyano-4-(4-methylphenyl)-6-oxidanylidene-5H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[5-cyano-4-(4-methylphenyl)-6-oxidanylidene-5H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[5-cyano-4-oxo-6-(p-tolyl)-5H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[5-cyano-4-(4-methylphenyl)-6-oxo-5H-pyrimidin-2-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[5-cyano-4-(4-methylphenyl)-6-oxo-5H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[5-cyano-4-keto-6-(p-tolyl)-5H-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C20H15N3O3S MolecularWeight: 377.4164

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=NC(=NC(=O)C2C#N)SCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)C2=NC(=NC(=O)C2C#N)SCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C20H15N3O3S/c1-12-2-6-14(7-3-12)17-16(10-21)18(24)23-20(22-17)27-11-13-4-8-15(9-5-13)19(25)26/h2-9,16H,11H2,1H3,(H,25,26)