tert-butyl 3-(bromomethyl)-7-ethoxy-8-oxidanylidene-7-(2-phenylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: tert-butyl 3-(bromomethyl)-7-ethoxy-8-oxidanylidene-7-(2-phenylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: tert-butyl 3-(bromomethyl)-7-ethoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 3-(bromomethyl)-7-ethoxy-8-oxo-7-[(1-oxo-2-phenylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-(bromomethyl)-7-ethoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 3-(bromomethyl)-7-ethoxy-8-keto-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester Formula: C22H27BrN2O5S MolecularWeight: 511.42918

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1(C2N(C1=O)C(=C(CS2)CBr)C(=O)OC(C)(C)C)NC(=O)CC3=CC=CC=C3

Isomeric SMILES

CCOC1(C2N(C1=O)C(=C(CS2)CBr)C(=O)OC(C)(C)C)NC(=O)CC3=CC=CC=C3

InChI

InChI=1S/C22H27BrN2O5S/c1-5-29-22(24-16(26)11-14-9-7-6-8-10-14)19(28)25-17(18(27)30-21(2,3)4)15(12-23)13-31-20(22)25/h6-10,20H,5,11-13H2,1-4H3,(H,24,26)