(2,6-dimethylphenyl) 4-[2-(1-methylimidazol-2-yl)sulfanylethanoylamino]benzoate

Systemtic Name: (2,6-dimethylphenyl) 4-[2-(1-methylimidazol-2-yl)sulfanylethanoylamino]benzoate Openeye Name: (2,6-dimethylphenyl) 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate CAS Name: 4-[[2-[(1-methyl-2-imidazolyl)thio]-1-oxoethyl]amino]benzoic acid (2,6-dimethylphenyl) ester IUPAC Name: (2,6-dimethylphenyl) 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate Traditional Name: 4-[[2-[(1-methylimidazol-2-yl)thio]acetyl]amino]benzoic acid (2,6-dimethylphenyl) ester Formula: C21H21N3O3S MolecularWeight: 395.47474

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)OC(=O)C2=CC=C(C=C2)NC(=O)CSC3=NC=CN3C

Isomeric SMILES

CC1=C(C(=CC=C1)C)OC(=O)C2=CC=C(C=C2)NC(=O)CSC3=NC=CN3C

InChI

InChI=1S/C21H21N3O3S/c1-14-5-4-6-15(2)19(14)27-20(26)16-7-9-17(10-8-16)23-18(25)13-28-21-22-11-12-24(21)3/h4-12H,13H2,1-3H3,(H,23,25)