3-[(6-tert-butyl-2-oxidanidyl-pyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(methoxymethylcarbamoylamino)-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-(methoxymethylcarbamoylamino)-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]-7-[[2-(methoxymethylcarbamoylamino)-2-(2-thienyl)acetyl]amino]-8-oxo-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-[[(methoxymethylamino)-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-(methoxymethylcarbamoylamino)-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-(methoxymethylcarbamoylamino)-2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C25H30N6O7S3 MolecularWeight: 622.7367

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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)NCOC)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)NCOC)SC2)C(=O)O)[O-]

InChI

InChI=1S/C25H30N6O7S3/c1-25(2,3)15-7-8-16(31(37)29-15)40-10-13-11-41-22-18(21(33)30(22)19(13)23(34)35)27-20(32)17(14-6-5-9-39-14)28-24(36)26-12-38-4/h5-9,17-18,22H,10-12H2,1-4H3,(H,27,32)(H,34,35)(H2,26,28,36)