methyl 4-[4-(4-chlorophenyl)-1-imidazol-1-yl-butan-2-yl]sulfanylbenzoate

Systemtic Name: methyl 4-[4-(4-chlorophenyl)-1-imidazol-1-yl-butan-2-yl]sulfanylbenzoate Openeye Name: methyl 4-[3-(4-chlorophenyl)-1-(imidazol-1-ylmethyl)propyl]sulfanylbenzoate CAS Name: 4-[[4-(4-chlorophenyl)-1-(1-imidazolyl)butan-2-yl]thio]benzoic acid methyl ester IUPAC Name: methyl 4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylbenzoate Traditional Name: 4-[[3-(4-chlorophenyl)-1-(imidazol-1-ylmethyl)propyl]thio]benzoic acid methyl ester Formula: C21H21ClN2O2S MolecularWeight: 400.92164

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3

InChI

InChI=1S/C21H21ClN2O2S/c1-26-21(25)17-5-10-19(11-6-17)27-20(14-24-13-12-23-15-24)9-4-16-2-7-18(22)8-3-16/h2-3,5-8,10-13,15,20H,4,9,14H2,1H3