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

Systemtic Name: 4-[[6-(4-chlorophenyl)-5-cyano-4-oxidanylidene-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate Openeye Name: 4-[[6-(4-chlorophenyl)-5-cyano-4-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[6-(4-chlorophenyl)-5-cyano-4-oxo-1H-pyrimidin-2-yl]thio]methyl]benzoate IUPAC Name: 4-[[6-(4-chlorophenyl)-5-cyano-4-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[6-(4-chlorophenyl)-5-cyano-4-keto-1H-pyrimidin-2-yl]thio]methyl]benzoate Formula: C19H11ClN3O3S- MolecularWeight: 396.82694

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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)/p-1