3-(Acetyloxymethyl)-8-oxo-7-[(2-pyridin-2-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Basic information
- CAS
21593-22-6- Standard SMILES
CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3ccccn3)C2SC1- InChIKey
HTQGXEDPVLPVPW-UHFFFAOYSA-N- Molecular formula
- C17H17N3O6S2
- Average molar mass
- 423.5 g/mol
- Monoisotopic mass
- 423.05587762
Names & identifiers
- Preferred name
- 3-(Acetyloxymethyl)-8-oxo-7-[(2-pyridin-2-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- IUPAC
- 3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-2-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Names & synonyms
21593-22-6NSC2702893-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-2-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidDTXSID80313443NSC-2702893-[(Acetyloxy)methyl]-8-oxo-7-{2-[(pyridin-2-yl)sulfanyl]acetamido}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Database identifiers
- CAS
21593-22-6- PubChem CID
- 320998
- DTXSID
DTXSID80313443
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 177 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 713
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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