7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-yl-ethanoyl]amino]-3-[(2-oxidanidyl-6-oxidanylidene-1H-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-[(2-oxidanidyl-6-oxidanylidene-1H-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-[(2-oxido-6-oxo-1H-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-[[(2-oxido-6-oxo-1H-pyridazin-2-ium-3-yl)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-[(2-oxido-6-oxo-1H-pyridazin-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]-8-keto-3-[[(6-keto-2-oxido-1H-pyridazin-2-ium-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C21H19N7O7S3 MolecularWeight: 577.61326

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CS3)NC(=O)NCC#N)C(=O)O)CSC4=[N+](NC(=O)C=C4)[O-]

Isomeric SMILES

C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CS3)NC(=O)NCC#N)C(=O)O)CSC4=[N+](NC(=O)C=C4)[O-]

InChI

InChI=1S/C21H19N7O7S3/c22-5-6-23-21(34)25-14(11-2-1-7-36-11)17(30)24-15-18(31)27-16(20(32)33)10(9-38-19(15)27)8-37-13-4-3-12(29)26-28(13)35/h1-4,7,14-15,19H,6,8-9H2,(H,24,30)(H,26,29)(H,32,33)(H2,23,25,34)