Basic information
- CAS
356075-16-6- Standard SMILES
N=C1C(=Cc2cccc(OCc3cccc4ccccc34)c2)C(=O)N=C2SC(c3ccccc3Cl)=NN12- InChIKey
CUTGJDUEAMIUCX-UHFFFAOYSA-N- Molecular formula
- C29H19ClN4O2S
- Average molar mass
- 523 g/mol
- Monoisotopic mass
- 522.0917247
Names & identifiers
- Preferred name
- 2-(2-Chlorophenyl)-5-imino-6-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- IUPAC
- 2-(2-chlorophenyl)-5-imino-6-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- English name
- 2-(2-chlorophenyl)-5-imino-6-[3-(1-naphthylmethoxy)benzylidene]-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- Molecular formula
- C29H19ClN4O2S
- Molecular weight
- 523.01
Names & synonyms
2-(2-chlorophenyl)-5-imino-6-[3-(1-naphthylmethoxy)benzylidene]-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Database identifiers
- CAS
356075-16-6- PubChem CID
- 4561342
Properties
Computed structural properties
- XLogP
- 7.3
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 996
Physicochemical properties
- Boiling point
- 689.585 · 689.585±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.405 · 1.405±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -7.084 · -7.084±0.20(predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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