3-[(6-chloranyl-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-chloranyl-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-chloro-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-chloro-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-chloro-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-chloro-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: C21H21ClN6O7S3 MolecularWeight: 601.07544

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

Isomeric SMILES

COCNC(=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/C21H21ClN6O7S3/c1-35-9-23-21(33)25-14(11-3-2-6-36-11)17(29)24-15-18(30)27-16(20(31)32)10(8-38-19(15)27)7-37-13-5-4-12(22)26-28(13)34/h2-6,14-15,19H,7-9H2,1H3,(H,24,29)(H,31,32)(H2,23,25,33)