Basic information
- CAS
496965-77-6- Standard SMILES
CCCCCCCC1=NN2C(=N)C(=Cc3ccc(-c4ccc(F)cc4)o3)C(=O)N=C2S1- InChIKey
WZZYFYYJSCDNGW-UHFFFAOYSA-N- Molecular formula
- C23H23FN4O2S
- Average molar mass
- 438.5 g/mol
- Monoisotopic mass
- 438.15257532
Names & identifiers
- Preferred name
- 6-[[5-(4-Fluorophenyl)furan-2-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- IUPAC
- 6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- English name
- 6-{[5-(4-fluorophenyl)-2-furyl]methylene}-2-heptyl-5-imino-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- Molecular formula
- C23H23FN4O2S
- Molecular weight
- 438.52
Names & synonyms
6-{[5-(4-fluorophenyl)-2-furyl]methylene}-2-heptyl-5-imino-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-[[5-(4-fluorophenyl)-2-furanyl]methylene]-2-heptyl-5,6-dihydro-5-imino-(6Z)-6-{[5-(4-fluorophenyl)furan-2-yl]methylidene}-2-heptyl-5-imino-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Database identifiers
- CAS
496965-77-6- PubChem CID
- 5155831
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 788
Physicochemical properties
- Boiling point
- 548.2 · 548.2±60.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- -5.93 · -5.93±0.20(Predicted)
Chemistry & industry
Suppliers2 total
SPECS[email protected]
VITAS-BB—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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