7-[[2-(methoxymethylcarbamoylamino)-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-(methoxymethylcarbamoylamino)-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-(methoxymethylcarbamoylamino)-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-[[(methoxymethylamino)-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-(methoxymethylcarbamoylamino)-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: 8-keto-3-[[(6-keto-2-oxido-1H-pyridazin-2-ium-3-yl)thio]methyl]-7-[[2-(methoxymethylcarbamoylamino)-2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C21H22N6O8S3 MolecularWeight: 582.62978

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Descriptors Computed from Structure

Canonical SMILES:

COCNC(=O)NC(C1=CC=CS1)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=[N+](NC(=O)C=C4)[O-])C(=O)O

Isomeric SMILES

COCNC(=O)NC(C1=CC=CS1)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=[N+](NC(=O)C=C4)[O-])C(=O)O

InChI

InChI=1S/C21H22N6O8S3/c1-35-9-22-21(33)24-14(11-3-2-6-36-11)17(29)23-15-18(30)26-16(20(31)32)10(8-38-19(15)26)7-37-13-5-4-12(28)25-27(13)34/h2-6,14-15,19H,7-9H2,1H3,(H,23,29)(H,25,28)(H,31,32)(H2,22,24,33)