4-(4-Methylphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
Basic information
- CAS
64820-39-9- Standard SMILES
Cc1ccc(C2=Nc3ccccc3SC(c3ccccc3)C2)cc1- InChIKey
QIIKCFPSNCDERB-UHFFFAOYSA-N- Molecular formula
- C22H19NS
- Average molar mass
- 329.5 g/mol
- Monoisotopic mass
- 329.12382078
Names & identifiers
- Preferred name
- 4-(4-Methylphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
- IUPAC
- 4-(4-methylphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
Names & synonyms
64820-39-94-(4-methylphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepineDTXSID50391778RefChem:288163DTXCID003426391,5-Benzothiazepine, 2,3-dihydro-4-(4-methylphenyl)-2-phenyl-AE-848/37316016
Database identifiers
- CAS
64820-39-9- PubChem CID
- 3359987
- DTXSID
DTXSID50391778- Nikkaji
- J1.969.454B
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 37.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 431
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Compound notes
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