Basic information
- CAS
667880-71-9- Standard SMILES
CCCCCC1=NN2C(=N)C(=Cc3cc(C)n(-c4ccc(F)c(Cl)c4)c3C)C(=O)N=C2S1- InChIKey
JIIPPYFJGHKKMT-UHFFFAOYSA-N- Molecular formula
- C23H23ClFN5OS
- Average molar mass
- 472 g/mol
- Monoisotopic mass
- 471.1295874
Names & identifiers
- Preferred name
- 6-[[1-(3-Chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- IUPAC
- 6-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- English name
- 6-{[1-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-5-imino-2-pentyl-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- Molecular formula
- C23H23ClFN5OS
- Molecular weight
- 471.98
Names & synonyms
6-{[1-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-5-imino-2-pentyl-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one7H-1,3,4-Thiadiazolo[3,2-a]pyrimidin-7-one, 6-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene]-5,6-dihydro-5-imino-2-pentyl-
Database identifiers
- CAS
667880-71-9- PubChem CID
- 5174784
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 99.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 861
Physicochemical properties
- Boiling point
- 577.5 · 577.5±60.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- -5.93 · -5.93±0.20(Predicted)
Chemistry & industry
Suppliers2 total
Interbioscreen Ltd.[email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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