7-[[2-(ethenylcarbamoylamino)-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-(ethenylcarbamoylamino)-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: 3-[(2-oxido-6-oxo-1H-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: 7-[[2-[[(ethenylamino)-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-(ethenylcarbamoylamino)-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-(2-thienyl)-2-(vinylcarbamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C21H20N6O7S3 MolecularWeight: 564.6145

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Descriptors Computed from Structure

Canonical SMILES:

C=CNC(=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

C=CNC(=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/C21H20N6O7S3/c1-2-22-21(33)24-14(11-4-3-7-35-11)17(29)23-15-18(30)26-16(20(31)32)10(9-37-19(15)26)8-36-13-6-5-12(28)25-27(13)34/h2-7,14-15,19H,1,8-9H2,(H,23,29)(H,25,28)(H,31,32)(H2,22,24,33)