ethyl 4-[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)ethanoylamino]benzoate

Systemtic Name: ethyl 4-[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)ethanoylamino]benzoate Openeye Name: ethyl 4-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]benzoate CAS Name: 4-[[2-(1H-benzimidazol-3-ium-2-ylthio)-1-oxoethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]benzoate Traditional Name: 4-[[2-(1H-benzimidazol-3-ium-2-ylthio)acetyl]amino]benzoic acid ethyl ester Formula: C18H18N3O3S+ MolecularWeight: 356.41882

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=[NH+]C3=CC=CC=C3N2

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=[NH+]C3=CC=CC=C3N2

InChI

InChI=1S/C18H17N3O3S/c1-2-24-17(23)12-7-9-13(10-8-12)19-16(22)11-25-18-20-14-5-3-4-6-15(14)21-18/h3-10H,2,11H2,1H3,(H,19,22)(H,20,21)/p+1