methyl 4-[2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxidanylidene-1-phenethyl-2-sulfanylidene-imidazolidin-4-yl]ethanoylamino]benzoate

Systemtic Name: methyl 4-[2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxidanylidene-1-phenethyl-2-sulfanylidene-imidazolidin-4-yl]ethanoylamino]benzoate Openeye Name: methyl 4-[[2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-phenethyl-2-thioxo-imidazolidin-4-yl]acetyl]amino]benzoate CAS Name: 4-[[2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-phenethyl-2-sulfanylidene-4-imidazolidinyl]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-phenethyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate Traditional Name: 4-[[2-(5-keto-1-phenethyl-3-piperonyl-2-thioxo-imidazolidin-4-yl)acetyl]amino]benzoic acid methyl ester Formula: C29H27N3O6S MolecularWeight: 545.60618

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2CC3=CC4=C(C=C3)OCO4)CCC5=CC=CC=C5

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2CC3=CC4=C(C=C3)OCO4)CCC5=CC=CC=C5

InChI

InChI=1S/C29H27N3O6S/c1-36-28(35)21-8-10-22(11-9-21)30-26(33)16-23-27(34)31(14-13-19-5-3-2-4-6-19)29(39)32(23)17-20-7-12-24-25(15-20)38-18-37-24/h2-12,15,23H,13-14,16-18H2,1H3,(H,30,33)