3,5-dinitro-2-[(E)-2-(6-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)ethenyl]benzoic acid

Systemtic Name: 3,5-dinitro-2-[(E)-2-(6-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)ethenyl]benzoic acid Openeye Name: 3,5-dinitro-2-[(E)-2-(6-nitro-2-thioxo-3H-benzimidazol-1-yl)vinyl]benzoic acid CAS Name: 3,5-dinitro-2-[(E)-2-(6-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)ethenyl]benzoic acid IUPAC Name: 3,5-dinitro-2-[(E)-2-(6-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)ethenyl]benzoic acid Traditional Name: 3,5-dinitro-2-[(E)-2-(6-nitro-2-thioxo-3H-benzimidazol-1-yl)vinyl]benzoic acid Formula: C16H9N5O8S MolecularWeight: 431.33636

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1[N+](=O)[O-])N(C(=S)N2)C=CC3=C(C=C(C=C3C(=O)O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC2=C(C=C1[N+](=O)[O-])N(C(=S)N2)/C=C/C3=C(C=C(C=C3C(=O)O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C16H9N5O8S/c22-15(23)11-5-9(20(26)27)7-13(21(28)29)10(11)3-4-18-14-6-8(19(24)25)1-2-12(14)17-16(18)30/h1-7H,(H,17,30)(H,22,23)/b4-3+