(3-oxidanylidene-1H-2-benzofuran-1-yl) 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Systemtic Name: (3-oxidanylidene-1H-2-benzofuran-1-yl) 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate Openeye Name: (3-oxo-1H-isobenzofuran-1-yl) 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate CAS Name: 3-[(4,6-dimethyl-2-pyrimidinyl)thio]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (3-oxo-1H-isobenzofuran-1-yl) ester IUPAC Name: (3-oxo-1H-2-benzofuran-1-yl) 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate Traditional Name: 3-[(4,6-dimethylpyrimidin-2-yl)thio]-7-keto-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid phthalidyl ester Formula: C21H17N3O5S MolecularWeight: 423.44178

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SC2=C(N3C(C2)CC3=O)C(=O)OC4C5=CC=CC=C5C(=O)O4)C

Isomeric SMILES

CC1=CC(=NC(=N1)SC2=C(N3C(C2)CC3=O)C(=O)OC4C5=CC=CC=C5C(=O)O4)C

InChI

InChI=1S/C21H17N3O5S/c1-10-7-11(2)23-21(22-10)30-15-8-12-9-16(25)24(12)17(15)19(27)29-20-14-6-4-3-5-13(14)18(26)28-20/h3-7,12,20H,8-9H2,1-2H3