6-[[3-Bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Basic information
- CAS
496965-83-4- Standard SMILES
CCCC1=NN2C(=N)C(=Cc3cc(Br)c(OCCOc4ccccc4C)c(OC)c3)C(=O)N=C2S1- InChIKey
NKEACCZDRCAPNT-UHFFFAOYSA-N- Molecular formula
- C25H25BrN4O4S
- Average molar mass
- 557.5 g/mol
- Monoisotopic mass
- 556.07799
Names & identifiers
- Preferred name
- 6-[[3-Bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- IUPAC
- 6-[[3-bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- English name
- 6-{3-bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]benzylidene}-5-imino-2-propyl-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- Molecular formula
- C25H25BrN4O4S
- Molecular weight
- 557.46
Names & synonyms
6-{3-bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]benzylidene}-5-imino-2-propyl-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Database identifiers
- CAS
496965-83-4- PubChem CID
- 4540869
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 895
Physicochemical properties
- Boiling point
- 649.291 · 649.291±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.472 · 1.472±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -5.944 · -5.944±0.20(predicted)
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Compound notes
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