7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-yl-ethanoyl]amino]-3-[(6-ethyl-2-oxidanidyl-pyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-yl-ethanoyl]amino]-3-[(6-ethyl-2-oxidanidyl-pyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[2-(cyanomethylcarbamoylamino)-2-(2-thienyl)acetyl]amino]-3-[(6-ethyl-2-oxido-pyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[2-[[(cyanomethylamino)-oxomethyl]amino]-1-oxo-2-thiophen-2-ylethyl]amino]-3-[[(6-ethyl-2-oxido-3-pyridazin-2-iumyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-ethyl-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[2-(cyanomethylcarbamoylamino)-2-(2-thienyl)acetyl]amino]-3-[[(6-ethyl-2-oxido-pyridazin-2-ium-3-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C23H23N7O6S3 MolecularWeight: 589.66702

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=N[N+](=C(C=C1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CS4)NC(=O)NCC#N)SC2)C(=O)O)[O-]

Isomeric SMILES

CCC1=N[N+](=C(C=C1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CS4)NC(=O)NCC#N)SC2)C(=O)O)[O-]

InChI

InChI=1S/C23H23N7O6S3/c1-2-13-5-6-15(30(36)28-13)38-10-12-11-39-21-17(20(32)29(21)18(12)22(33)34)26-19(31)16(14-4-3-9-37-14)27-23(35)25-8-7-24/h3-6,9,16-17,21H,2,8,10-11H2,1H3,(H,26,31)(H,33,34)(H2,25,27,35)