Basic information
- Standard SMILES
CC(C)(C)OC(=O)N(CCSCCCCCCBr)CC(O)c1ccc(O)c2[nH]c(=O)sc12- InChIKey
UNJCBOVSSZQARJ-UHFFFAOYSA-N- Molecular formula
- C22H33BrN2O5S2
- Average molar mass
- 549.5 g/mol
- Monoisotopic mass
- 548.10143
Names & identifiers
- Preferred name
- tert-butyl N-[2-(6-bromohexylsulfanyl)ethyl]-N-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate
- IUPAC
- tert-butyl N-[2-(6-bromohexylsulfanyl)ethyl]-N-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate
Database identifiers
- PubChem CID
- 76697940
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 150 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 14
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 607
Related reactions
1 records
Compound notes
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