1-(3-methyl-1-oxidanidyl-1-oxidanylidene-3-sulfanyl-butan-2-yl)-2-(phenylmethyl)imidazole-4-carboxylate

Systemtic Name: 1-(3-methyl-1-oxidanidyl-1-oxidanylidene-3-sulfanyl-butan-2-yl)-2-(phenylmethyl)imidazole-4-carboxylate Openeye Name: 2-benzyl-1-(1-carboxylato-2-methyl-2-sulfanyl-propyl)imidazole-4-carboxylate CAS Name: 1-(3-mercapto-3-methyl-1-oxido-1-oxobutan-2-yl)-2-(phenylmethyl)-4-imidazolecarboxylate IUPAC Name: 2-benzyl-1-(3-methyl-1-oxido-1-oxo-3-sulfanylbutan-2-yl)imidazole-4-carboxylate Traditional Name: 2-benzyl-1-(1-carboxylato-2-mercapto-2-methyl-propyl)imidazole-4-carboxylate Formula: C16H16N2O4S-2 MolecularWeight: 332.37424

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C(C(=O)[O-])N1C=C(N=C1CC2=CC=CC=C2)C(=O)[O-])S

Isomeric SMILES

CC(C)(C(C(=O)[O-])N1C=C(N=C1CC2=CC=CC=C2)C(=O)[O-])S

InChI

InChI=1S/C16H18N2O4S/c1-16(2,23)13(15(21)22)18-9-11(14(19)20)17-12(18)8-10-6-4-3-5-7-10/h3-7,9,13,23H,8H2,1-2H3,(H,19,20)(H,21,22)/p-2