Basic information
- CAS
36782-53-3- Standard SMILES
COc1ccc(-c2nc3ccc(CC(=O)O)cc3s2)cc1OC- InChIKey
UWXRMZYMTHVJOU-UHFFFAOYSA-N- Molecular formula
- C17H15NO4S
- Average molar mass
- 329.4 g/mol
- Monoisotopic mass
- 329.07217913
Names & identifiers
- Preferred name
- 6-Benzothiazoleacetic acid, 2-(3,4-dimethoxyphenyl)-
- IUPAC
- 2-[2-(3,4-dimethoxyphenyl)-1,3-benzothiazol-6-yl]acetic acid
- English name
- 2-(3,4-Dimethoxyphenyl)-6-benzothiazoleacetic acid
- Molecular formula
- C17H15NO4S
- Molecular weight
- 329.37
Names & synonyms
2-(3,4-Dimethoxyphenyl)-6-benzothiazoleacetic acid36782-53-36-BENZOTHIAZOLEACETIC ACID, 2-(3,4-DIMETHOXYPHENYL)-DTXSID40190252RefChem:307236DTXCID50112743DB-259999[2-(3,4-Dimethoxyphenyl)-1,3-benzothiazol-6-yl]acetic acid
Database identifiers
- CAS
36782-53-3- PubChem CID
- 37539
- DTXSID
DTXSID40190252- Nikkaji
- J54.533C
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 96.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 421
Physicochemical properties
- Boiling point
- 534.7 · 534.7±60.0 °C(Predicted)
- Density
- 1.333 · 1.333±0.06 g/cm3(Predicted)
- pka
- 4.01 · 4.01±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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