Basic information
- CAS
36782-58-8- Standard SMILES
CC(C)c1ccc(-c2nc3ccc(CC(=O)O)cc3s2)cc1- InChIKey
DJILGPCHQGYDEK-UHFFFAOYSA-N- Molecular formula
- C18H17NO2S
- Average molar mass
- 311.4 g/mol
- Monoisotopic mass
- 311.09799996
Names & identifiers
- Preferred name
- 6-Benzothiazoleacetic acid, 2-(p-cumenyl)-
- IUPAC
- 2-[2-(4-propan-2-ylphenyl)-1,3-benzothiazol-6-yl]acetic acid
Names & synonyms
BRN 08112196-BENZOTHIAZOLEACETIC ACID, 2-(p-CUMENYL)-2-(p-Cumenyl)-6-benzothiazoleacetic acid36782-58-8DTXSID00190253RefChem:307237DTXCID10112744{2-[4-(propan-2-yl)phenyl]-1,3-benzothiazol-6-yl}acetic acid
Database identifiers
- CAS
36782-58-8- PubChem CID
- 37540
- DTXSID
DTXSID00190253
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 78.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 393
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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