Basic information
- CAS
36782-45-3- Standard SMILES
CC(C)c1ccc(-c2nc3cc(CC(=O)O)ccc3s2)cc1- InChIKey
RBULJSNVVSSVKH-UHFFFAOYSA-N- Molecular formula
- C18H17NO2S
- Average molar mass
- 311.4 g/mol
- Monoisotopic mass
- 311.09799996
Names & identifiers
- Preferred name
- 5-Benzothiazoleacetic acid, 2-(p-cumenyl)-
- IUPAC
- 2-[2-(4-propan-2-ylphenyl)-1,3-benzothiazol-5-yl]acetic acid
- English name
- 2-(4-Isopropylphenyl)-5-benzothiazoleacetic acid
- Molecular weight
- 0
Names & synonyms
BRN 08088805-BENZOTHIAZOLEACETIC ACID, 2-(p-CUMENYL)-36782-45-32-(p-Cumenyl)-5-benzothiazoleacetic acidDTXSID20190250RefChem:301247DTXCID301127412-(4-Isopropylphenyl)-5-benzothiazoleacetic acidDB-260049{2-[4-(Propan-2-yl)phenyl]-1,3-benzothiazol-5-yl}acetic acid
Database identifiers
- CAS
36782-45-3- PubChem CID
- 37537
- DTXSID
DTXSID20190250- Nikkaji
- J54.532E
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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