(phenylmethyl) 2-(6-nitro-2-sulfanylidene-3H-benzimidazol-1-ium-1-ylidene)-2-phenyl-ethanoate

Systemtic Name: (phenylmethyl) 2-(6-nitro-2-sulfanylidene-3H-benzimidazol-1-ium-1-ylidene)-2-phenyl-ethanoate Openeye Name: benzyl 2-(6-nitro-2-thioxo-3H-benzimidazol-1-ium-1-ylidene)-2-phenyl-acetate CAS Name: 2-(6-nitro-2-sulfanylidene-3H-benzimidazol-1-ium-1-ylidene)-2-phenylacetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-(6-nitro-2-sulfanylidene-3H-benzimidazol-1-ium-1-ylidene)-2-phenylacetate Traditional Name: 2-(6-nitro-2-thioxo-3H-benzimidazol-1-ium-1-ylidene)-2-phenyl-acetic acid benzyl ester Formula: C22H16N3O4S+ MolecularWeight: 418.44514

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)C(=[N+]2C3=C(C=CC(=C3)[N+](=O)[O-])NC2=S)C4=CC=CC=C4

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)C(=[N+]2C3=C(C=CC(=C3)[N+](=O)[O-])NC2=S)C4=CC=CC=C4

InChI

InChI=1S/C22H15N3O4S/c26-21(29-14-15-7-3-1-4-8-15)20(16-9-5-2-6-10-16)24-19-13-17(25(27)28)11-12-18(19)23-22(24)30/h1-13H,14H2/p+1