7-{[2-Amino-2-(cyclohexa-2,5-dien-1-yl)-1-hydroxyethylidene]amino}-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Basic information
- CAS
109945-75-7- Standard SMILES
COC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(N)C3C=CCC=C3)[C@@H]2SC1- InChIKey
QBHQOFVJNUQDCO-GPSKOVRPSA-N- Molecular formula
- C16H19N3O5S
- Average molar mass
- 365.4 g/mol
- Monoisotopic mass
- 365.10454189
Names & identifiers
- Preferred name
- 7-{[2-Amino-2-(cyclohexa-2,5-dien-1-yl)-1-hydroxyethylidene]amino}-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- IUPAC
- (6S,7S)-7-[(2-amino-2-cyclohexa-2,5-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Names & synonyms
DTXSID20911407109945-75-77-{[2-Amino-2-(cyclohexa-2,5-dien-1-yl)-1-hydroxyethylidene]amino}-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(6S,7S)-7-{[2-Amino-2-(cyclohexa-2,5-dien-1-yl)-1-hydroxyethylidene]amino}-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Database identifiers
- CAS
109945-75-7- PubChem CID
- 40117
- DTXSID
DTXSID20911407
Properties
Computed structural properties
- XLogP
- -2
- Topological polar surface area
- 147 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 690
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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