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

Systemtic Name: 4-[[6-(4-chlorophenyl)-5-cyano-4-oxidanylidene-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[6-(4-chlorophenyl)-5-cyano-4-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[6-(4-chlorophenyl)-5-cyano-4-oxo-1H-pyrimidin-2-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[6-(4-chlorophenyl)-5-cyano-4-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[6-(4-chlorophenyl)-5-cyano-4-keto-1H-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C19H12ClN3O3S MolecularWeight: 397.83488

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CSC2=NC(=O)C(=C(N2)C3=CC=C(C=C3)Cl)C#N)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1CSC2=NC(=O)C(=C(N2)C3=CC=C(C=C3)Cl)C#N)C(=O)O

InChI

InChI=1S/C19H12ClN3O3S/c20-14-7-5-12(6-8-14)16-15(9-21)17(24)23-19(22-16)27-10-11-1-3-13(4-2-11)18(25)26/h1-8H,10H2,(H,25,26)(H,22,23,24)