6-[[3-Ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Basic information
- CAS
492451-11-3- Standard SMILES
CCOc1cc(C=C2C(=N)N3N=C(C)SC3=NC2=O)ccc1OCCOc1ccccc1- InChIKey
QGSSGRGYFTXSKO-UHFFFAOYSA-N- Molecular formula
- C23H22N4O4S
- Average molar mass
- 450.5 g/mol
- Monoisotopic mass
- 450.13617637
Names & identifiers
- Preferred name
- 6-[[3-Ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- IUPAC
- 6-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- English name
- 6-[3-ethoxy-4-(2-phenoxyethoxy)benzylidene]-5-imino-2-methyl-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- Molecular formula
- C23H22N4O4S
- Molecular weight
- 450.51
Names & synonyms
6-[3-ethoxy-4-(2-phenoxyethoxy)benzylidene]-5-imino-2-methyl-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Database identifiers
- CAS
492451-11-3- PubChem CID
- 3138731
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 806
Physicochemical properties
- Boiling point
- 606.292 · 606.292±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.345 · 1.345±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -5.91 · -5.910±0.20(predicted)
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