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

Systemtic Name: 2-[[6-methyl-5-[(4-methylphenyl)methyl]-4-oxidanylidene-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 2-[[6-methyl-4-oxo-5-(p-tolylmethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 2-[[[6-methyl-5-[(4-methylphenyl)methyl]-4-oxo-1H-pyrimidin-2-yl]thio]methyl]benzoic acid IUPAC Name: 2-[[6-methyl-5-[(4-methylphenyl)methyl]-4-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 2-[[[4-keto-6-methyl-5-(4-methylbenzyl)-1H-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C21H20N2O3S MolecularWeight: 380.4601

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CC2=C(NC(=NC2=O)SCC3=CC=CC=C3C(=O)O)C

Isomeric SMILES

CC1=CC=C(C=C1)CC2=C(NC(=NC2=O)SCC3=CC=CC=C3C(=O)O)C

InChI

InChI=1S/C21H20N2O3S/c1-13-7-9-15(10-8-13)11-18-14(2)22-21(23-19(18)24)27-12-16-5-3-4-6-17(16)20(25)26/h3-10H,11-12H2,1-2H3,(H,25,26)(H,22,23,24)