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

Systemtic Name: 3-[(6-tert-butyl-2-oxidanidyl-pyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(ethenylcarbamoylamino)-2-thiophen-2-yl-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 3-[(6-tert-butyl-2-oxido-pyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-7-[[2-(2-thienyl)-2-(vinylcarbamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 3-[[(6-tert-butyl-2-oxido-3-pyridazin-2-iumyl)thio]methyl]-7-[[2-[[(ethenylamino)-oxomethyl]amino]-1-oxo-2-thiophen-2-ylethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 3-[(6-tert-butyl-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(ethenylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 3-[[(6-tert-butyl-2-oxido-pyridazin-2-ium-3-yl)thio]methyl]-8-keto-7-[[2-(2-thienyl)-2-(vinylcarbamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C25H28N6O6S3 MolecularWeight: 604.72142

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H28N6O6S3/c1-5-26-24(36)28-17(14-7-6-10-38-14)20(32)27-18-21(33)30-19(23(34)35)13(12-40-22(18)30)11-39-16-9-8-15(25(2,3)4)29-31(16)37/h5-10,17-18,22H,1,11-12H2,2-4H3,(H,27,32)(H,34,35)(H2,26,28,36)