methyl 4-[[2-(1-azanyl-4-phenyl-imidazol-2-yl)sulfanylethanoylamino]methyl]benzoate

Systemtic Name: methyl 4-[[2-(1-azanyl-4-phenyl-imidazol-2-yl)sulfanylethanoylamino]methyl]benzoate Openeye Name: methyl 4-[[[2-(1-amino-4-phenyl-imidazol-2-yl)sulfanylacetyl]amino]methyl]benzoate CAS Name: 4-[[[2-[(1-amino-4-phenyl-2-imidazolyl)thio]-1-oxoethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[2-(1-amino-4-phenylimidazol-2-yl)sulfanylacetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-[(1-amino-4-phenyl-imidazol-2-yl)thio]acetyl]amino]methyl]benzoic acid methyl ester Formula: C20H20N4O3S MolecularWeight: 396.4628

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CNC(=O)CSC2=NC(=CN2N)C3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CNC(=O)CSC2=NC(=CN2N)C3=CC=CC=C3

InChI

InChI=1S/C20H20N4O3S/c1-27-19(26)16-9-7-14(8-10-16)11-22-18(25)13-28-20-23-17(12-24(20)21)15-5-3-2-4-6-15/h2-10,12H,11,13,21H2,1H3,(H,22,25)