7-[ethanethioyl(pyridin-4-yl)amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[ethanethioyl(pyridin-4-yl)amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[ethanethioyl(4-pyridyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 8-oxo-7-[pyridin-4-yl(1-sulfanylideneethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[ethanethioyl(pyridin-4-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 8-keto-7-[4-pyridyl(thioacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C14H13N3O3S2 MolecularWeight: 335.40132

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=S)N(C1C2N(C1=O)C(=CCS2)C(=O)O)C3=CC=NC=C3

Isomeric SMILES

CC(=S)N(C1C2N(C1=O)C(=CCS2)C(=O)O)C3=CC=NC=C3

InChI

InChI=1S/C14H13N3O3S2/c1-8(21)16(9-2-5-15-6-3-9)11-12(18)17-10(14(19)20)4-7-22-13(11)17/h2-6,11,13H,7H2,1H3,(H,19,20)