Basic information
- CAS
7501-64-6- Standard SMILES
CCOC(=O)C(C)N1C(=O)c2ccccc2S1(=O)=O- InChIKey
TXBFNFLCFHGZDN-UHFFFAOYSA-N- Molecular formula
- C12H13NO5S
- Average molar mass
- 283.3 g/mol
- Monoisotopic mass
- 283.05144369
Names & identifiers
- Preferred name
- Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
- IUPAC
- ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
- English name
- ethyl 2-(7,9,9-trioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5-trien -8-yl)propanoate
- Molecular formula
- C12H13NO5S
- Molecular weight
- 283.30032
Names & synonyms
NSC553557501-64-6NCIOpen2_002030CHEMBL2003774NSC-55355NCI60_004357ethyl 2-(7,9,9-trioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5-trien -8-yl)propanoate
Database identifiers
- CAS
7501-64-6- PubChem CID
- 244445
- ChEMBL
CHEMBL2003774
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 89.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 481
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…