3-(acetyloxymethyl)-8-oxidanylidene-7-(3-pyridin-4-ylsulfanylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: 3-(acetyloxymethyl)-8-oxidanylidene-7-(3-pyridin-4-ylsulfanylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 3-(acetoxymethyl)-8-oxo-7-[3-(4-pyridylsulfanyl)propanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 3-(acetyloxymethyl)-8-oxo-7-[[1-oxo-3-(pyridin-4-ylthio)propyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: 3-(acetyloxymethyl)-8-oxo-7-(3-pyridin-4-ylsulfanylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 3-(acetoxymethyl)-8-keto-7-[3-(4-pyridylthio)propanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C18H18N3O6S2- MolecularWeight: 436.48202

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCSC3=CC=NC=C3)SC1)C(=O)[O-]

Isomeric SMILES

CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCSC3=CC=NC=C3)SC1)C(=O)[O-]

InChI

InChI=1S/C18H19N3O6S2/c1-10(22)27-8-11-9-29-17-14(16(24)21(17)15(11)18(25)26)20-13(23)4-7-28-12-2-5-19-6-3-12/h2-3,5-6,14,17H,4,7-9H2,1H3,(H,20,23)(H,25,26)/p-1