Cloxacillin methyl ester
Basic information
- CAS
22418-07-1- Standard SMILES
COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)c3c(-c4ccccc4Cl)noc3C)[C@H]2SC1(C)C- InChIKey
SXMINDUFMFBCLB-RVKKMQEKSA-N- Molecular formula
- C20H20ClN3O5S
- Average molar mass
- 449.9 g/mol
- Monoisotopic mass
- 449.0812196
Names & identifiers
- Preferred name
- Cloxacillin methyl ester
- IUPAC
- methyl (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Names & synonyms
Cloxacillin methyl esterCHEMBL24174DTXSID50101619422418-07-1Methyl (2S,5R,6R)-6-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Database identifiers
- CAS
22418-07-1- PubChem CID
- 44459486
- DTXSID
DTXSID501016194- ChEMBL
CHEMBL24174
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 127 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 737
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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