ethyl 3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanyl-propyl]carbamoyl]-5-nitro-benzoate

Systemtic Name: ethyl 3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanyl-propyl]carbamoyl]-5-nitro-benzoate Openeye Name: ethyl 3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanyl-propyl]carbamoyl]-5-nitro-benzoate CAS Name: 3-[[[1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]amino]-oxomethyl]-5-nitrobenzoic acid ethyl ester IUPAC Name: ethyl 3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]carbamoyl]-5-nitrobenzoate Traditional Name: 3-[[1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]carbamoyl]-5-nitro-benzoic acid ethyl ester Formula: C21H22N4O5S MolecularWeight: 442.48818

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC(=C1)C(=O)NC(CCSC)C2=NC3=CC=CC=C3N2)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CC(=CC(=C1)C(=O)NC(CCSC)C2=NC3=CC=CC=C3N2)[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O5S/c1-3-30-21(27)14-10-13(11-15(12-14)25(28)29)20(26)24-18(8-9-31-2)19-22-16-6-4-5-7-17(16)23-19/h4-7,10-12,18H,3,8-9H2,1-2H3,(H,22,23)(H,24,26)