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

Systemtic Name: tert-butyl 3-ethyl-8-oxidanylidene-7-(2-phenylsulfanylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: tert-butyl 3-ethyl-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 3-ethyl-8-oxo-7-[[1-oxo-2-(phenylthio)ethyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-ethyl-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 3-ethyl-8-keto-7-[[2-(phenylthio)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester Formula: C21H26N2O4S2 MolecularWeight: 434.57214

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(N2C(C(C2=O)NC(=O)CSC3=CC=CC=C3)SC1)C(=O)OC(C)(C)C

Isomeric SMILES

CCC1=C(N2C(C(C2=O)NC(=O)CSC3=CC=CC=C3)SC1)C(=O)OC(C)(C)C

InChI

InChI=1S/C21H26N2O4S2/c1-5-13-11-29-19-16(22-15(24)12-28-14-9-7-6-8-10-14)18(25)23(19)17(13)20(26)27-21(2,3)4/h6-10,16,19H,5,11-12H2,1-4H3,(H,22,24)