methyl 4-[2-(1-phenethylimidazol-2-yl)sulfanylethanoylamino]benzoate

Systemtic Name: methyl 4-[2-(1-phenethylimidazol-2-yl)sulfanylethanoylamino]benzoate Openeye Name: methyl 4-[[2-(1-phenethylimidazol-2-yl)sulfanylacetyl]amino]benzoate CAS Name: 4-[[1-oxo-2-[(1-phenethyl-2-imidazolyl)thio]ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-(1-phenethylimidazol-2-yl)sulfanylacetyl]amino]benzoate Traditional Name: 4-[[2-[(1-phenethylimidazol-2-yl)thio]acetyl]amino]benzoic acid methyl ester Formula: C21H21N3O3S MolecularWeight: 395.47474

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC=CN2CCC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC=CN2CCC3=CC=CC=C3

InChI

InChI=1S/C21H21N3O3S/c1-27-20(26)17-7-9-18(10-8-17)23-19(25)15-28-21-22-12-14-24(21)13-11-16-5-3-2-4-6-16/h2-10,12,14H,11,13,15H2,1H3,(H,23,25)