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

Systemtic Name: tert-butyl 3-isocyanato-8-oxidanylidene-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate Openeye Name: tert-butyl 3-isocyanato-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate CAS Name: 3-isocyanato-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-isocyanato-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate Traditional Name: 3-isocyanato-8-keto-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid tert-butyl ester Formula: C18H19N3O5S2 MolecularWeight: 421.49056

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1C(=CSC2N1C(=O)C2NC(=O)CC3=CC=CS3)N=C=O

Isomeric SMILES

CC(C)(C)OC(=O)C1C(=CSC2N1C(=O)C2NC(=O)CC3=CC=CS3)N=C=O

InChI

InChI=1S/C18H19N3O5S2/c1-18(2,3)26-17(25)14-11(19-9-22)8-28-16-13(15(24)21(14)16)20-12(23)7-10-5-4-6-27-10/h4-6,8,13-14,16H,7H2,1-3H3,(H,20,23)