Basic information
- Standard SMILES
COc1ccc([C@@H]2Sc3ccccc3N(CCCl)C(=O)[C@@H]2O)cc1- InChIKey
VCDXSPRNVJMKJN-SJORKVTESA-N- Molecular formula
- C18H18ClNO3S
- Average molar mass
- 363.9 g/mol
- Monoisotopic mass
- 363.0695923
Names & identifiers
- Preferred name
- cis-2-(4-methoxyphenyl)-2,3-dihydro-3-hydroxy-5-(2-chloroethyl)-1,5-benzothiazepin-4(5H)-one
- IUPAC
- (2S,3S)-5-(2-chloroethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
Names & synonyms
VCDXSPRNVJMKJN-SJORKVTESA-Ncis-2-(4-methoxyphenyl) -2,3-dihydro-3-hydroxy-5-(2-chloroethyl)-1,5-benzothiazepin -4(5H)-one
Database identifiers
- PubChem CID
- 86744667
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 75.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 430
Related reactions
1 records
Compound notes
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