2-Benzothiazol-2-YL-malonic acid diisobutyl ester
Basic information
- CAS
633300-76-2- Standard SMILES
CC(C)COC(=O)C(C(=O)OCC(C)C)c1nc2ccccc2s1- InChIKey
LILBKYLHFKHEJT-UHFFFAOYSA-N- Molecular formula
- C18H23NO4S
- Average molar mass
- 349.4 g/mol
- Monoisotopic mass
- 349.13477939
Names & identifiers
- Preferred name
- 2-Benzothiazol-2-YL-malonic acid diisobutyl ester
- IUPAC
- bis(2-methylpropyl) 2-(1,3-benzothiazol-2-yl)propanedioate
Names & synonyms
AKOS024325746diisobutyl 2-(1,3-benzothiazol-2-yl)malonateAE-641/115173362-BENZOTHIAZOL-2-YL-MALONIC ACID DIISOBUTYL ESTER
Database identifiers
- CAS
633300-76-2- PubChem CID
- 4522189
- EC Number
- 149-986-5
- Nikkaji
- J465.223A
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 93.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 417
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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