pyridin-1-ium-1-ylsulfanylmethyl 7-(aminocarbonylamino)-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide

Systemtic Name: pyridin-1-ium-1-ylsulfanylmethyl 7-(aminocarbonylamino)-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide Openeye Name: pyridin-1-ium-1-ylsulfanylmethyl 8-oxo-7-ureido-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide CAS Name: 7-(carbamoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (1-pyridin-1-iumylthio)methyl ester iodide IUPAC Name: pyridin-1-ium-1-ylsulfanylmethyl 7-(carbamoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide Traditional Name: 8-keto-7-ureido-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (pyridin-1-ium-1-ylthio)methyl ester iodide Formula: C14H15IN4O4S2 MolecularWeight: 494.32777

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Descriptors Computed from Structure

Canonical SMILES:

C1C=C(N2C(S1)C(C2=O)NC(=O)N)C(=O)OCS[N+]3=CC=CC=C3.[I-]

Isomeric SMILES

C1C=C(N2C(S1)C(C2=O)NC(=O)N)C(=O)OCS[N+]3=CC=CC=C3.[I-]

InChI

InChI=1S/C14H14N4O4S2.HI/c15-14(21)16-10-11(19)18-9(4-7-23-12(10)18)13(20)22-8-24-17-5-2-1-3-6-17;/h1-6,10,12H,7-8H2,(H2-,15,16,21);1H