5-Formyl-2-oxo-4-[3-(propan-2-yl)pyridinium-1-yl]-1,3-thiazol-3-ide
Basic information
- CAS
127868-40-0- Standard SMILES
CC(C)c1ccc[n+](-c2nc([O-])sc2C=O)c1- InChIKey
IHENSEAMJPFLTB-UHFFFAOYSA-N- Molecular formula
- C12H12N2O2S
- Average molar mass
- 248.3 g/mol
- Monoisotopic mass
- 248.0619488
Names & identifiers
- Preferred name
- 5-Formyl-2-oxo-4-[3-(propan-2-yl)pyridinium-1-yl]-1,3-thiazol-3-ide
- IUPAC
- 5-formyl-4-(3-propan-2-ylpyridin-1-ium-1-yl)-1,3-thiazol-2-olate
Names & synonyms
127868-40-0MLS001030067CHEMBL1385424DTXSID801320136HMS2795D09STL3357325-formyl-2-oxo-4-[3-(propan-2-yl)pyridinium-1-yl]-1,3-thiazol-3-ideAKOS022101109SMR0004272445-formyl-4-(3-isopropylpyridin-1-ium-1-yl)-2-oxothiazol-3-ide5-formyl-4-(3-propan-2-ylpyridin-1-ium-1-yl)-1,3-thiazol-2-olate5-Formyl-4-[3-(propan-2-yl)pyridin-1-ium-1-yl]-1,3-thiazol-2-olate
Database identifiers
- CAS
127868-40-0- PubChem CID
- 950133
- DTXSID
DTXSID801320136- ChEMBL
CHEMBL1385424
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 85.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 275
Experimental & physicochemical properties
Solubility27.4 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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