S-[5-[(6-nitro-1H-benzimidazol-2-yl)carbonylsulfanyl]pentyl] 6-nitro-1H-benzimidazole-2-carbothioate

Systemtic Name: S-[5-[(6-nitro-1H-benzimidazol-2-yl)carbonylsulfanyl]pentyl] 6-nitro-1H-benzimidazole-2-carbothioate Openeye Name: S-[5-(6-nitro-1H-benzimidazole-2-carbonyl)sulfanylpentyl] 6-nitro-1H-benzimidazole-2-carbothioate CAS Name: 6-nitro-1H-benzimidazole-2-carbothioic acid S-[5-[[(6-nitro-1H-benzimidazol-2-yl)-oxomethyl]thio]pentyl] ester IUPAC Name: S-[5-(6-nitro-1H-benzimidazole-2-carbonyl)sulfanylpentyl] 6-nitro-1H-benzimidazole-2-carbothioate Traditional Name: 6-nitro-1H-benzimidazole-2-carbothioic acid S-[5-[(6-nitro-1H-benzimidazole-2-carbonyl)thio]pentyl] ester Formula: C21H18N6O6S2 MolecularWeight: 514.53422

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1[N+](=O)[O-])NC(=N2)C(=O)SCCCCCSC(=O)C3=NC4=C(N3)C=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C1=CC2=C(C=C1[N+](=O)[O-])NC(=N2)C(=O)SCCCCCSC(=O)C3=NC4=C(N3)C=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H18N6O6S2/c28-20(18-22-14-6-4-12(26(30)31)10-16(14)24-18)34-8-2-1-3-9-35-21(29)19-23-15-7-5-13(27(32)33)11-17(15)25-19/h4-7,10-11H,1-3,8-9H2,(H,22,24)(H,23,25)