Basic information
- CAS
52321-65-0- Standard SMILES
CC(C(=O)O)c1ccc2sc(-c3ccccc3)nc2c1- InChIKey
XCGOOGLJHMKVRE-UHFFFAOYSA-N- Molecular formula
- C16H13NO2S
- Average molar mass
- 283.3 g/mol
- Monoisotopic mass
- 283.06669983
Names & identifiers
- Preferred name
- I+--Methyl-2-phenyl-5-benzothiazoleacetic acid
- IUPAC
- 2-(2-phenyl-1,3-benzothiazol-5-yl)propanoic acid
- English name
- α-Methyl-2-phenyl-5-benzothiazoleacetic acid
- Molecular formula
- C16H13NO2S
- Molecular weight
- 283.34
Names & synonyms
52321-65-0NSC-3020763633NN9XWRRefChem:1087128I+--Methyl-2-phenyl-5-benzothiazoleacetic acid5-BENZOTHIAZOLEACETIC ACID, alpha-METHYL-2-PHENYL-alpha-Methyl-2-phenyl-5-benzothiazoleacetic acidNSC 3020762-(2-phenyl-1,3-benzothiazol-5-yl)propanoic acidBRN 08089842-Phenyl-5-benzothiazole-alpha-methylacetic acidNSC302076
Show more names
α-Methyl-2-phenyl-5-benzothiazoleacetic acid5-Benzothiazoleacetic acid, α-methyl-2-phenyl-
5-Benzothiazoleacetic acid, .alpha.-methyl-2-phenyl-SCHEMBL10939891DTXSID001384328DB-309517
Database identifiers
- CAS
52321-65-0- PubChem CID
- 40316
- DTXSID
DTXSID001384328- UNII
- 3633NN9XWR
- Nikkaji
- J65.525B
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 78.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 356
Physicochemical properties
- Boiling point
- 479 · 479.0±37.0 °C(Predicted)
- Density
- 1.31 · 1.310±0.06 g/cm3(Predicted)
- pka
- 4.42 · 4.42±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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