(3-oxidanylidenecyclohexen-1-yl) 4-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-2-nitro-benzoate

Systemtic Name: (3-oxidanylidenecyclohexen-1-yl) 4-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-2-nitro-benzoate Openeye Name: (3-oxocyclohexen-1-yl) 4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitro-benzoate CAS Name: 4-[[(1-methyl-5-tetrazolyl)thio]methyl]-2-nitrobenzoic acid (3-oxo-1-cyclohexenyl) ester IUPAC Name: (3-oxocyclohexen-1-yl) 4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitrobenzoate Traditional Name: 4-[[(1-methyltetrazol-5-yl)thio]methyl]-2-nitro-benzoic acid (3-ketocyclohexen-1-yl) ester Formula: C16H15N5O5S MolecularWeight: 389.3858

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=N1)SCC2=CC(=C(C=C2)C(=O)OC3=CC(=O)CCC3)[N+](=O)[O-]

Isomeric SMILES

CN1C(=NN=N1)SCC2=CC(=C(C=C2)C(=O)OC3=CC(=O)CCC3)[N+](=O)[O-]

InChI

InChI=1S/C16H15N5O5S/c1-20-16(17-18-19-20)27-9-10-5-6-13(14(7-10)21(24)25)15(23)26-12-4-2-3-11(22)8-12/h5-8H,2-4,9H2,1H3