2-[[2-(1H-benzimidazol-3-ium-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]benzoate

Systemtic Name: 2-[[2-(1H-benzimidazol-3-ium-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]benzoate Openeye Name: 2-[[2-(1H-benzimidazol-3-ium-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]benzoate CAS Name: 2-[[[2-(1H-benzimidazol-3-ium-2-ylmethylthio)-1,3-benzothiazol-6-yl]amino]-oxomethyl]benzoate IUPAC Name: 2-[[2-(1H-benzimidazol-3-ium-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]benzoate Traditional Name: 2-[[2-(1H-benzimidazol-3-ium-2-ylmethylthio)-1,3-benzothiazol-6-yl]carbamoyl]benzoate Formula: C23H16N4O3S2 MolecularWeight: 460.52814

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=O)NC2=CC3=C(C=C2)N=C(S3)SCC4=[NH+]C5=CC=CC=C5N4)C(=O)[O-]

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)NC2=CC3=C(C=C2)N=C(S3)SCC4=[NH+]C5=CC=CC=C5N4)C(=O)[O-]

InChI

InChI=1S/C23H16N4O3S2/c28-21(14-5-1-2-6-15(14)22(29)30)24-13-9-10-18-19(11-13)32-23(27-18)31-12-20-25-16-7-3-4-8-17(16)26-20/h1-11H,12H2,(H,24,28)(H,25,26)(H,29,30)