7-[(3,5-dinitrophenyl)carbonylamino]-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[(3,5-dinitrophenyl)carbonylamino]-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[(3,5-dinitrobenzoyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[(3,5-dinitrophenyl)-oxomethyl]amino]-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[(3,5-dinitrobenzoyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[(3,5-dinitrobenzoyl)amino]-8-keto-3-[[(1-methyltetrazol-5-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C17H14N8O8S2 MolecularWeight: 522.47186

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-])SC2)C(=O)O

Isomeric SMILES

CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-])SC2)C(=O)O

InChI

InChI=1S/C17H14N8O8S2/c1-22-17(19-20-21-22)35-6-8-5-34-15-11(14(27)23(15)12(8)16(28)29)18-13(26)7-2-9(24(30)31)4-10(3-7)25(32)33/h2-4,11,15H,5-6H2,1H3,(H,18,26)(H,28,29)