3-[(5-cyano-4-oxidanylidene-6-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid

Systemtic Name: 3-[(5-cyano-4-oxidanylidene-6-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid Openeye Name: 3-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid CAS Name: 3-[[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)thio]methyl]benzoic acid IUPAC Name: 3-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid Traditional Name: 3-[[(5-cyano-4-keto-6-phenyl-1H-pyrimidin-2-yl)thio]methyl]benzoic acid Formula: C19H13N3O3S MolecularWeight: 363.38982

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C(C(=O)N=C(N2)SCC3=CC=CC(=C3)C(=O)O)C#N

Isomeric SMILES

C1=CC=C(C=C1)C2=C(C(=O)N=C(N2)SCC3=CC=CC(=C3)C(=O)O)C#N

InChI

InChI=1S/C19H13N3O3S/c20-10-15-16(13-6-2-1-3-7-13)21-19(22-17(15)23)26-11-12-5-4-8-14(9-12)18(24)25/h1-9H,11H2,(H,24,25)(H,21,22,23)