Basic information
- CAS
431070-52-9- Standard SMILES
COc1ccc(N2C(=O)C(=Cc3ccc4c(c3)OCO4)NC2=S)cc1- InChIKey
ORNKEEYCFFZAEN-UHFFFAOYSA-N- Molecular formula
- C18H14N2O4S
- Average molar mass
- 354.4 g/mol
Names & identifiers
- Preferred name
- 5-(1,3-Benzodioxol-5-ylmethylidene)-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
- IUPAC
- 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
- English name
- 5-(1,3-benzodioxol-5-ylmethylene)-3-(4-methoxyphenyl)-2-thioxo-4-imidazolidinone
- Molecular formula
- C18H14N2O4S
- Molecular weight
- 354.38
Names & synonyms
ZINC038642915-(1,3-benzodioxol-5-ylmethylene)-3-(4-methoxyphenyl)-2-thioxo-4-imidazolidinone
Database identifiers
- CAS
431070-52-9
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 92.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 573
Physicochemical properties
- Boiling point
- 521.961 · 521.961±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.494 · 1.494±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.426 · 10.426±0.20(predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…