2-(4-methyl-5-oxidanylidene-4-propan-2-yl-1H-imidazol-2-yl)-6-(phenylmethylsulfanyl)pyridine-3-carboxylic acid

Systemtic Name: 2-(4-methyl-5-oxidanylidene-4-propan-2-yl-1H-imidazol-2-yl)-6-(phenylmethylsulfanyl)pyridine-3-carboxylic acid Openeye Name: 6-benzylsulfanyl-2-(4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)pyridine-3-carboxylic acid CAS Name: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-6-(phenylmethylthio)-3-pyridinecarboxylic acid IUPAC Name: 6-benzylsulfanyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid Traditional Name: 6-(benzylthio)-2-(4-isopropyl-5-keto-4-methyl-2-imidazolin-2-yl)nicotinic acid Formula: C20H21N3O3S MolecularWeight: 383.46404

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1(C(=O)NC(=N1)C2=C(C=CC(=N2)SCC3=CC=CC=C3)C(=O)O)C

Isomeric SMILES

CC(C)C1(C(=O)NC(=N1)C2=C(C=CC(=N2)SCC3=CC=CC=C3)C(=O)O)C

InChI

InChI=1S/C20H21N3O3S/c1-12(2)20(3)19(26)22-17(23-20)16-14(18(24)25)9-10-15(21-16)27-11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,24,25)(H,22,23,26)