2,2,2-trichloroethyl (6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Basic information
- CAS
33492-83-0- Standard SMILES
O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=C(CBr)CS(=O)[C@H]12- InChIKey
DPKNQNJFYOTPIP-HIXDIWAASA-N- Molecular formula
- C16H14BrCl3N2O5S2
- Average molar mass
- 564.7 g/mol
- Monoisotopic mass
- 561.85931
Names & identifiers
- Preferred name
- 2,2,2-trichloroethyl (6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
- IUPAC
- 2,2,2-trichloroethyl (6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Names & synonyms
33492-83-0DTXSID809551205-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(bromomethyl)-8-oxo-7-(2-92-thienyl)acetamido)-, 2,2,2-trichloroethyl ester, 5-oxide, stereoisomerN-{(6R,7R)-3-(Bromomethyl)-5,8-dioxo-2-[(2,2,2-trichloroethoxy)carbonyl]-5lambda~4~-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl}(thiophen-2-yl)ethanimidic acidN-{3-(Bromomethyl)-5,8-dioxo-2-[(2,2,2-trichloroethoxy)carbonyl]-5lambda~4~-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl}-2-(thiophen-2-yl)ethanimidic acid
Database identifiers
- CAS
33492-83-0- PubChem CID
- 186162
- DTXSID
DTXSID80955120
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 776
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…