(3-oxidanylidene-1H-2-benzofuran-1-yl) 4-(4-cyanophenyl)-8-oxidanylidene-5-thia-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: (3-oxidanylidene-1H-2-benzofuran-1-yl) 4-(4-cyanophenyl)-8-oxidanylidene-5-thia-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: (3-oxo-1H-isobenzofuran-1-yl) 4-(4-cyanophenyl)-8-oxo-5-thia-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 4-(4-cyanophenyl)-8-oxo-5-thia-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (3-oxo-1H-isobenzofuran-1-yl) ester IUPAC Name: (3-oxo-1H-2-benzofuran-1-yl) 4-(4-cyanophenyl)-8-oxo-5-thia-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 4-(4-cyanophenyl)-8-keto-5-thia-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid phthalidyl ester Formula: C21H13N3O5S MolecularWeight: 419.41002

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Descriptors Computed from Structure

Canonical SMILES:

C1C2N(C1=O)C(=CN(S2)C3=CC=C(C=C3)C#N)C(=O)OC4C5=CC=CC=C5C(=O)O4

Isomeric SMILES

C1C2N(C1=O)C(=CN(S2)C3=CC=C(C=C3)C#N)C(=O)OC4C5=CC=CC=C5C(=O)O4

InChI

InChI=1S/C21H13N3O5S/c22-10-12-5-7-13(8-6-12)23-11-16(24-17(25)9-18(24)30-23)20(27)29-21-15-4-2-1-3-14(15)19(26)28-21/h1-8,11,18,21H,9H2