Basic information
- CAS
309936-32-1- Standard SMILES
C=CCN1C(=O)C(=Cc2ccc(OCc3ccccc3F)c(OC)c2)SC1=S- InChIKey
GIXNLUNFVROFBT-UHFFFAOYSA-N- Molecular formula
- C21H18FNO3S2
- Average molar mass
- 415.5 g/mol
- Monoisotopic mass
- 415.07121395
Names & identifiers
- Preferred name
- 5-[[4-[(2-Fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
- IUPAC
- 5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
- English name
- 3-allyl-5-{4-[(2-fluorobenzyl)oxy]-3-methoxybenzylidene}-2-thioxo-1,3-thiazolidin-4-one
- Molecular formula
- C21H18FNO3S2
- Molecular weight
- 415.5
Names & synonyms
5-({4-[(2-FLUOROPHENYL)METHOXY]-3-METHOXYPHENYL}METHYLIDENE)-3-(PROP-2-EN-1-YL)-2-SULFANYLIDENE-1,3-THIAZOLIDIN-4-ONE3-allyl-5-{4-[(2-fluorobenzyl)oxy]-3-methoxybenzylidene}-2-thioxo-1,3-thiazolidin-4-one
Database identifiers
- CAS
309936-32-1- PubChem CID
- 2875177
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 96.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 627
Physicochemical properties
- Boiling point
- 548.648 · 548.648±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.362 · 1.362±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -2.91 · -2.910±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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