3-[(6-chloranyl-1-oxidanidyl-pyridazin-1-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-chloranyl-1-oxidanidyl-pyridazin-1-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-chloro-1-oxido-pyridazin-1-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-chloro-1-oxido-3-pyridazin-1-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-chloro-1-oxidopyridazin-1-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-chloro-1-oxido-pyridazin-1-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: C21H19ClN6O6S3 MolecularWeight: 583.06016

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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[N+](=C(C=C4)Cl)[O-])C(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C21H19ClN6O6S3/c1-2-23-21(33)25-14(11-4-3-7-35-11)17(29)24-15-18(30)27-16(20(31)32)10(9-37-19(15)27)8-36-13-6-5-12(22)28(34)26-13/h2-7,14-15,19H,1,8-9H2,(H,24,29)(H,31,32)(H2,23,25,33)