3-[(4-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanylmethyl]-8-oxidanylidene-7-(2-sulfamoylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 3-[(4-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanylmethyl]-8-oxidanylidene-7-(2-sulfamoylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 3-[(4-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanylmethyl]-8-oxo-7-[(2-sulfamoylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 3-[[(4-methyl-1H-1,2,4-triazol-4-ium-5-yl)thio]methyl]-8-oxo-7-[(1-oxo-2-sulfamoylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 3-[(4-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanylmethyl]-8-oxo-7-[(2-sulfamoylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 8-keto-3-[[(4-methyl-1H-1,2,4-triazol-4-ium-5-yl)thio]methyl]-7-[(2-sulfamoylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C13H17N6O6S3+ MolecularWeight: 449.50568

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(NN=C1)SCC2=C(N3C(C(C3=O)NC(=O)CS(=O)(=O)N)SC2)C(=O)O

Isomeric SMILES

C[N+]1=C(NN=C1)SCC2=C(N3C(C(C3=O)NC(=O)CS(=O)(=O)N)SC2)C(=O)O

InChI

InChI=1S/C13H16N6O6S3/c1-18-5-15-17-13(18)27-3-6-2-26-11-8(16-7(20)4-28(14,24)25)10(21)19(11)9(6)12(22)23/h5,8,11H,2-4H2,1H3,(H4,14,16,20,22,23,24,25)/p+1