3-[[4-methyl-5-[(4-methylphenyl)methyl]-6-oxidanidyl-pyrimidin-2-yl]sulfanylmethyl]benzoate

Systemtic Name: 3-[[4-methyl-5-[(4-methylphenyl)methyl]-6-oxidanidyl-pyrimidin-2-yl]sulfanylmethyl]benzoate Openeye Name: 3-[[4-methyl-6-oxido-5-(p-tolylmethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate CAS Name: 3-[[[4-methyl-5-[(4-methylphenyl)methyl]-6-oxido-2-pyrimidinyl]thio]methyl]benzoate IUPAC Name: 3-[[4-methyl-5-[(4-methylphenyl)methyl]-6-oxidopyrimidin-2-yl]sulfanylmethyl]benzoate Traditional Name: 3-[[[4-methyl-5-(4-methylbenzyl)-6-oxido-pyrimidin-2-yl]thio]methyl]benzoate Formula: C21H18N2O3S-2 MolecularWeight: 378.44422

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CC2=C(N=C(N=C2[O-])SCC3=CC=CC(=C3)C(=O)[O-])C

Isomeric SMILES

CC1=CC=C(C=C1)CC2=C(N=C(N=C2[O-])SCC3=CC=CC(=C3)C(=O)[O-])C

InChI

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