methyl 4-[2-[4-(hydroxymethyl)-1-(phenylmethyl)imidazol-2-yl]sulfanylethanoylamino]benzoate

Systemtic Name: methyl 4-[2-[4-(hydroxymethyl)-1-(phenylmethyl)imidazol-2-yl]sulfanylethanoylamino]benzoate Openeye Name: methyl 4-[[2-[1-benzyl-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate CAS Name: 4-[[2-[[4-(hydroxymethyl)-1-(phenylmethyl)-2-imidazolyl]thio]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-[1-benzyl-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate Traditional Name: 4-[[2-[(1-benzyl-4-methylol-imidazol-2-yl)thio]acetyl]amino]benzoic acid methyl ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC(=CN2CC3=CC=CC=C3)CO

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC(=CN2CC3=CC=CC=C3)CO

InChI

InChI=1S/C21H21N3O4S/c1-28-20(27)16-7-9-17(10-8-16)22-19(26)14-29-21-23-18(13-25)12-24(21)11-15-5-3-2-4-6-15/h2-10,12,25H,11,13-14H2,1H3,(H,22,26)