2-{[2-(Pyridin-2-yl)ethyl]sulfanyl}-1,3-benzothiazole
Basic information
- CAS
21181-94-2- Standard SMILES
c1ccc(CCSc2nc3ccccc3s2)nc1- InChIKey
WVFDNLKTPXHTCJ-UHFFFAOYSA-N- Molecular formula
- C14H12N2S2
- Average molar mass
- 272.4 g/mol
- Monoisotopic mass
- 272.04419074
Names & identifiers
- Preferred name
- 2-{[2-(Pyridin-2-yl)ethyl]sulfanyl}-1,3-benzothiazole
- IUPAC
- 2-(2-pyridin-2-ylethylsulfanyl)-1,3-benzothiazole
Names & synonyms
21181-94-22-{[2-(pyridin-2-yl)ethyl]sulfanyl}-1,3-benzothiazole2-(2-pyridin-2-ylethylsulfanyl)benzothiazoleNSC17778DTXSID50280638NSC-17778DS-003300
Database identifiers
- CAS
21181-94-2- PubChem CID
- 226872
- DTXSID
DTXSID50280638
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 79.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 262
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Compound notes
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