4-[2-imidazol-1-yl-1-(3,4,5-trimethoxyphenyl)ethyl]sulfanylbenzoic acid

Systemtic Name: 4-[2-imidazol-1-yl-1-(3,4,5-trimethoxyphenyl)ethyl]sulfanylbenzoic acid Openeye Name: 4-[2-imidazol-1-yl-1-(3,4,5-trimethoxyphenyl)ethyl]sulfanylbenzoic acid CAS Name: 4-[[2-(1-imidazolyl)-1-(3,4,5-trimethoxyphenyl)ethyl]thio]benzoic acid IUPAC Name: 4-[2-imidazol-1-yl-1-(3,4,5-trimethoxyphenyl)ethyl]sulfanylbenzoic acid Traditional Name: 4-[[2-imidazol-1-yl-1-(3,4,5-trimethoxyphenyl)ethyl]thio]benzoic acid Formula: C21H22N2O5S MolecularWeight: 414.47478

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C(CN2C=CN=C2)SC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C(CN2C=CN=C2)SC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C21H22N2O5S/c1-26-17-10-15(11-18(27-2)20(17)28-3)19(12-23-9-8-22-13-23)29-16-6-4-14(5-7-16)21(24)25/h4-11,13,19H,12H2,1-3H3,(H,24,25)