1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-4-oxo-, methyl ester
Basic information
- CAS
86628-26-4- Standard SMILES
COC(=O)CC1CC(=O)Nc2ccccc2S1- InChIKey
CWFCFMFPXZUQKT-UHFFFAOYSA-N- Molecular formula
- C12H13NO3S
- Average molar mass
- 251.3 g/mol
- Monoisotopic mass
- 251.06161445
Names & identifiers
- Preferred name
- 1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-4-oxo-, methyl ester
- IUPAC
- methyl 2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)acetate
Names & synonyms
86628-26-41,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-4-oxo-, methyl esterRefChem:1053415BRN 4485817Methyl 2,3,4,5-tetrahydro-5-oxo-1,4-benzothiazepine-2-acetateMethyl 2,3-dihydro-1,5-benzothiazepin-5(4H)-one-2-acetateDTXSID201006968Methyl (4-hydroxy-2,3-dihydro-1,5-benzothiazepin-2-yl)acetate
Database identifiers
- CAS
86628-26-4- PubChem CID
- 3070567
- DTXSID
DTXSID201006968
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 308
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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