(4-nitrophenyl)methyl 7-(heptanoylamino)-3-methyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: (4-nitrophenyl)methyl 7-(heptanoylamino)-3-methyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: (4-nitrophenyl)methyl 7-(heptanoylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 3-methyl-8-oxo-7-(1-oxoheptylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl 7-(heptanoylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 7-(enanthylamino)-8-keto-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (4-nitrobenzyl) ester Formula: C22H27N3O6S MolecularWeight: 461.53128

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(=O)NC1C2N(C1=O)C(=C(CS2)C)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CCCCCCC(=O)NC1C2N(C1=O)C(=C(CS2)C)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H27N3O6S/c1-3-4-5-6-7-17(26)23-18-20(27)24-19(14(2)13-32-21(18)24)22(28)31-12-15-8-10-16(11-9-15)25(29)30/h8-11,18,21H,3-7,12-13H2,1-2H3,(H,23,26)