4-[2-(1-methyl-5-nitro-imidazol-2-yl)sulfanylethoxy]benzoate

Systemtic Name: 4-[2-(1-methyl-5-nitro-imidazol-2-yl)sulfanylethoxy]benzoate Openeye Name: 4-[2-(1-methyl-5-nitro-imidazol-2-yl)sulfanylethoxy]benzoate CAS Name: 4-[2-[(1-methyl-5-nitro-2-imidazolyl)thio]ethoxy]benzoate IUPAC Name: 4-[2-(1-methyl-5-nitroimidazol-2-yl)sulfanylethoxy]benzoate Traditional Name: 4-[2-[(1-methyl-5-nitro-imidazol-2-yl)thio]ethoxy]benzoate Formula: C13H12N3O5S- MolecularWeight: 322.31648

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=CN=C1SCCOC2=CC=C(C=C2)C(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CN1C(=CN=C1SCCOC2=CC=C(C=C2)C(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C13H13N3O5S/c1-15-11(16(19)20)8-14-13(15)22-7-6-21-10-4-2-9(3-5-10)12(17)18/h2-5,8H,6-7H2,1H3,(H,17,18)/p-1