7-(2-cyanoethanoylamino)-3-(hydroxymethyl)-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate ethanoate

Systemtic Name: 7-(2-cyanoethanoylamino)-3-(hydroxymethyl)-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate ethanoate Openeye Name: 7-[(2-cyanoacetyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate acetate CAS Name: 7-[(2-cyano-1-oxoethyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate acetate IUPAC Name: 7-[(2-cyanoacetyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate acetate Traditional Name: 7-[(2-cyanoacetyl)amino]-8-keto-3-methylol-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate acetate Formula: C13H13N3O7S-2 MolecularWeight: 355.32322

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)[O-].C1C(=C(N2C(S1)C(C2=O)NC(=O)CC#N)C(=O)[O-])CO

Isomeric SMILES

CC(=O)[O-].C1C(=C(N2C(S1)C(C2=O)NC(=O)CC#N)C(=O)[O-])CO

InChI

InChI=1S/C11H11N3O5S.C2H4O2/c12-2-1-6(16)13-7-9(17)14-8(11(18)19)5(3-15)4-20-10(7)14;1-2(3)4/h7,10,15H,1,3-4H2,(H,13,16)(H,18,19);1H3,(H,3,4)/p-2