Basic information
- Standard SMILES
CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C(=O)O)c3ccc(CCl)cc3)C2SC1- InChIKey
HXQYKPAINTVOMW-UHFFFAOYSA-N- Molecular formula
- C20H19ClN2O8S
- Average molar mass
- 482.9 g/mol
- Monoisotopic mass
- 482.0550644
Names & identifiers
- Preferred name
- 3-[(Acetyloxy)-methyl]-7-[[2-[4-(chloromethyl)phenyl]-2-carboxyacetyl]-amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- IUPAC
- 3-(acetyloxymethyl)-7-[[2-carboxy-2-[4-(chloromethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Names & synonyms
SCHEMBL11624492HXQYKPAINTVOMW-UHFFFAOYSA-N3 -[(acetyloxy)methyl]-7-[[2-[4-(chloromethyl)phenyl]-2-carboxyacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid3-[(acetyloxy)-methyl]-7-[[2-[4-(chloromethyl)phenyl]-2-carboxyacetyl]-amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid3-[(acetyloxy)methyl] -7-[[2-[4-(chloromethyl)phenyl]-2-carboxyacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Database identifiers
- PubChem CID
- 20325854
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 176 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 9
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 855
Related reactions
3 records
Linked notes
Loading…