6-[[5-Chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Basic information
- CAS
496965-78-7- Standard SMILES
CC(C)C1=NN2C(=N)C(=Cc3cc(Cl)ccc3OCc3ccc(F)cc3)C(=O)N=C2S1- InChIKey
QUNOAHYQGFSJPM-UHFFFAOYSA-N- Molecular formula
- C22H18ClFN4O2S
- Average molar mass
- 456.9 g/mol
Names & identifiers
- Preferred name
- 6-[[5-Chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- IUPAC
- 6-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- English name
- 6-{5-chloro-2-[(4-fluorobenzyl)oxy]benzylidene}-5-imino-2-isopropyl-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- Molecular formula
- C22H18ClFN4O2S
- Molecular weight
- 456.92
Names & synonyms
6-{5-chloro-2-[(4-fluorobenzyl)oxy]benzylidene}-5-imino-2-isopropyl-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Database identifiers
- CAS
496965-78-7
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 822
Physicochemical properties
- Boiling point
- 572.374 · 572.374±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.436 · 1.436±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -6.02 · -6.020±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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