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

Systemtic Name: 3-[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)ethanoylamino]benzoate Openeye Name: 3-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]benzoate CAS Name: 3-[[2-(1H-benzimidazol-3-ium-2-ylthio)-1-oxoethyl]amino]benzoate IUPAC Name: 3-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]benzoate Traditional Name: 3-[[2-(1H-benzimidazol-3-ium-2-ylthio)acetyl]amino]benzoate Formula: C16H13N3O3S MolecularWeight: 327.35772

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)NC(=[NH+]2)SCC(=O)NC3=CC=CC(=C3)C(=O)[O-]

Isomeric SMILES

C1=CC=C2C(=C1)NC(=[NH+]2)SCC(=O)NC3=CC=CC(=C3)C(=O)[O-]

InChI

InChI=1S/C16H13N3O3S/c20-14(17-11-5-3-4-10(8-11)15(21)22)9-23-16-18-12-6-1-2-7-13(12)19-16/h1-8H,9H2,(H,17,20)(H,18,19)(H,21,22)