Methyl (7-chloro-5-hydroxy-2,3-dihydro-1,4-benzothiazepin-2-yl)acetate
Basic information
- CAS
86628-24-2- Standard SMILES
COC(=O)CC1CNC(=O)c2cc(Cl)ccc2S1- InChIKey
AEWHSKXJTFOWBS-UHFFFAOYSA-N- Molecular formula
- C12H12ClNO3S
- Average molar mass
- 285.75 g/mol
- Monoisotopic mass
- 285.0226421
Names & identifiers
- Preferred name
- Methyl (7-chloro-5-hydroxy-2,3-dihydro-1,4-benzothiazepin-2-yl)acetate
- IUPAC
- methyl 2-(7-chloro-5-oxo-3,4-dihydro-2H-1,4-benzothiazepin-2-yl)acetate
Names & synonyms
86628-24-2DTXSID801006966Methyl (7-chloro-5-hydroxy-2,3-dihydro-1,4-benzothiazepin-2-yl)acetateRefChem:1089212DTXCID501433831BRN 4501131Methyl 2,3,4,5-tetrahydro-7-chloro-5-oxo-1,4-benzothiazepine-2-acetate1,4-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-7-chloro-5-oxo-, methyl ester
Database identifiers
- CAS
86628-24-2- PubChem CID
- 3070565
- DTXSID
DTXSID801006966
Properties
Computed structural properties
- XLogP
- 2
- 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
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Related reactions
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Compound notes
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