7-azanyl-8-oxidanylidene-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-azanyl-8-oxidanylidene-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-amino-8-oxo-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-amino-8-oxo-3-[(2-pyrimidinylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-amino-8-oxo-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-amino-8-keto-3-[(2-pyrimidylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C12H12N4O3S2 MolecularWeight: 324.37868

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=C(N2C(S1)C(C2=O)N)C(=O)O)CSC3=NC=CC=N3

Isomeric SMILES

C1C(=C(N2C(S1)C(C2=O)N)C(=O)O)CSC3=NC=CC=N3

InChI

InChI=1S/C12H12N4O3S2/c13-7-9(17)16-8(11(18)19)6(4-20-10(7)16)5-21-12-14-2-1-3-15-12/h1-3,7,10H,4-5,13H2,(H,18,19)