Basic information
- Standard SMILES
COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1- InChIKey
CSHDMFPADADGKA-RPBOFIJWSA-N- Molecular formula
- C27H27N3O6S
- Average molar mass
- 521.6 g/mol
- Monoisotopic mass
- 521.16205676
Names & identifiers
- Preferred name
- (+)-cis-2-(4-methoxyphenyl)-3-(4-nitrobenzoyloxy)-5-[2-(dimethylamino)-ethyl]-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
- IUPAC
- [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate
Names & synonyms
SCHEMBL10505104CSHDMFPADADGKA-RPBOFIJWSA-N(+)-cis-2-(4-methoxyphenyl)-3-(4-nitrobenzoyloxy)-5-[2-(dimethylamino)-ethyl]-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
Database identifiers
- PubChem CID
- 70381007
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 792
Related reactions
2 records
Compound notes
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