1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-7-chloro-4-oxo-, methyl ester
Basic information
- CAS
86628-27-5- Standard SMILES
COC(=O)CC1CC(=O)Nc2cc(Cl)ccc2S1- InChIKey
WWBLDVHGGDBNMS-UHFFFAOYSA-N- Molecular formula
- C12H12ClNO3S
- Average molar mass
- 285.75 g/mol
- Monoisotopic mass
- 285.0226421
Names & identifiers
- Preferred name
- 1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-7-chloro-4-oxo-, methyl ester
- IUPAC
- methyl 2-(7-chloro-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)acetate
Names & synonyms
86628-27-51,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-7-chloro-4-oxo-, methyl esterRefChem:1053416BRN 4512307Methyl 2,3,4,5-tetrahydro-7-chloro-4-oxo-1,5-benzothiazepine-2-acetateDTXSID901006969Methyl (7-chloro-4-hydroxy-2,3-dihydro-1,5-benzothiazepin-2-yl)acetate
Database identifiers
- CAS
86628-27-5- PubChem CID
- 3070568
- DTXSID
DTXSID901006969
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 339
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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