5-[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanoylamino]benzene-1,3-dicarboxylic acid

Systemtic Name: 5-[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanoylamino]benzene-1,3-dicarboxylic acid Openeye Name: 5-[[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid CAS Name: 5-[[2-[(6-nitro-1H-benzimidazol-2-yl)thio]-1-oxoethyl]amino]benzene-1,3-dicarboxylic acid IUPAC Name: 5-[[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid Traditional Name: 5-[[2-[(6-nitro-1H-benzimidazol-2-yl)thio]acetyl]amino]isophthalic acid Formula: C17H12N4O7S MolecularWeight: 416.36478

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1[N+](=O)[O-])NC(=N2)SCC(=O)NC3=CC(=CC(=C3)C(=O)O)C(=O)O

Isomeric SMILES

C1=CC2=C(C=C1[N+](=O)[O-])NC(=N2)SCC(=O)NC3=CC(=CC(=C3)C(=O)O)C(=O)O

InChI

InChI=1S/C17H12N4O7S/c22-14(18-10-4-8(15(23)24)3-9(5-10)16(25)26)7-29-17-19-12-2-1-11(21(27)28)6-13(12)20-17/h1-6H,7H2,(H,18,22)(H,19,20)(H,23,24)(H,25,26)