3-[(6-methoxy-2-oxidanidyl-pyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxidanylidene-7-(3-oxidanylidenebutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 3-[(6-methoxy-2-oxidanidyl-pyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxidanylidene-7-(3-oxidanylidenebutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 3-[(6-methoxy-2-oxido-pyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-(1,3-dioxobutylamino)-3-[[(6-methoxy-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: 3-[(6-methoxy-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-(acetoacetylamino)-8-keto-3-[[(6-methoxy-2-oxido-pyridazin-2-ium-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C17H18N4O7S2 MolecularWeight: 454.47742

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CC(=O)NC1C2N(C1=O)C(=C(CS2)CSC3=[N+](N=C(C=C3)OC)[O-])C(=O)O

Isomeric SMILES

CC(=O)CC(=O)NC1C2N(C1=O)C(=C(CS2)CSC3=[N+](N=C(C=C3)OC)[O-])C(=O)O

InChI

InChI=1S/C17H18N4O7S2/c1-8(22)5-10(23)18-13-15(24)20-14(17(25)26)9(7-30-16(13)20)6-29-12-4-3-11(28-2)19-21(12)27/h3-4,13,16H,5-7H2,1-2H3,(H,18,23)(H,25,26)