3-(1,1,3-Trioxo-2-phenyl-4,5-dihydro-1lambda6,5-benzothiazepin-4-yl)butanoic acid
Basic information
- CAS
43093-09-0- Standard SMILES
CC(CC(=O)O)C1Nc2ccccc2S(=O)(=O)C(c2ccccc2)C1=O- InChIKey
RGXITGIJCLKWTJ-UHFFFAOYSA-N- Molecular formula
- C19H19NO5S
- Average molar mass
- 373.4 g/mol
- Monoisotopic mass
- 373.09839388
Names & identifiers
- Preferred name
- 3-(1,1,3-Trioxo-2-phenyl-4,5-dihydro-1lambda6,5-benzothiazepin-4-yl)butanoic acid
- IUPAC
- 3-(1,1,3-trioxo-2-phenyl-4,5-dihydro-1λ6,5-benzothiazepin-4-yl)butanoic acid
Names & synonyms
NSC18054443093-09-0DTXSID00306832NSC-1805443-(1,1,3-Trioxo-2-phenyl-2,3,4,5-tetrahydro-1H-1lambda~6~,5-benzothiazepin-4-yl)butanoic acid
Database identifiers
- CAS
43093-09-0- PubChem CID
- 301820
- DTXSID
DTXSID00306832
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 635
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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