Basic information
- Standard SMILES
COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccccc2[N+](=O)[O-])cc1- InChIKey
ARMQAKSHEDWEPB-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-(2-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] 2-nitrobenzoate
Names & synonyms
SCHEMBL11117127ARMQAKSHEDWEPB-RPBOFIJWSA-N(+/-)-cis-2-(4-methoxyphenyl)-3-(2-nitrobenzoyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
Database identifiers
- PubChem CID
- 70517050
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
- 800
Related reactions
1 records
Compound notes
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