[(E)-3-(4-azanylpyrimidin-1-ium-1-yl)prop-1-enyl] 8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: [(E)-3-(4-azanylpyrimidin-1-ium-1-yl)prop-1-enyl] 8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: [(E)-3-(4-aminopyrimidin-1-ium-1-yl)prop-1-enyl] 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [(E)-3-(4-amino-1-pyrimidin-1-iumyl)prop-1-enyl] ester IUPAC Name: [(E)-3-(4-aminopyrimidin-1-ium-1-yl)prop-1-enyl] 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [(E)-3-(4-aminopyrimidin-1-ium-1-yl)prop-1-enyl] ester Formula: C14H15N4O3S+ MolecularWeight: 319.3589

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Descriptors Computed from Structure

Canonical SMILES:

C1C=C(N2C(S1)CC2=O)C(=O)OC=CC[N+]3=CN=C(C=C3)N

Isomeric SMILES

C1C=C(N2C(S1)CC2=O)C(=O)O/C=C/C[N+]3=CN=C(C=C3)N

InChI

InChI=1S/C14H14N4O3S/c15-11-2-5-17(9-16-11)4-1-6-21-14(20)10-3-7-22-13-8-12(19)18(10)13/h1-3,5-6,9,13,15H,4,7-8H2/p+1/b6-1+