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Basic information
- Standard SMILES
CCN(CCO)CCC#Cc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1- InChIKey
BCFZCSCIYMBVGN-UHFFFAOYSA-N- Molecular formula
- C22H21F3N2OS
- Average molar mass
- 418.5 g/mol
- Monoisotopic mass
- 418.13266896
Names & identifiers
- Preferred name
- 2-(Ethyl-{4-[3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazol-6-yl]-but-3-ynyl}-amino)-ethanol
- IUPAC
- 2-[ethyl-[4-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]but-3-ynyl]amino]ethanol
Names & synonyms
2-(Ethyl-{4-[3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazol-6-yl]-but-3-ynyl}-amino)-ethanolSCHEMBL5038915
Database identifiers
- PubChem CID
- 10136799
Properties
Computed structural propertiesFilling in
- XLogP
- 5.2
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 580
Related reactions
4 records
Compound notes
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