Basic information
- CAS
306318-03-6- Standard SMILES
C=CCn1c(=C2C(=O)N(c3ccccc3)C(=S)N2c2ccccc2)sc(=C2Sc3ccc(OC)cc3N2CC)c1=O- InChIKey
RTTZOOILYMQDPI-UHFFFAOYSA-N- Molecular formula
- C31H26N4O3S3
- Average molar mass
- 598.8 g/mol
- Monoisotopic mass
- 598.11670422
Names & identifiers
- Preferred name
- 5-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1,3-diphenyl-2-sulfanylideneimidazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
- IUPAC
- 5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1,3-diphenyl-2-sulfanylideneimidazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
- English name
- 3-allyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)-2-(5-oxo-1,3-diphenyl-2-thioxo-4-imidazolidinylidene)-1,3-thiazolidin-4-one
- Molecular formula
- C31H26N4O3S3
- Molecular weight
- 598.76
Names & synonyms
3-allyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)-2-(5-oxo-1,3-diphenyl-2-thioxo-4-imidazolidinylidene)-1,3-thiazolidin-4-one
Database identifiers
- CAS
306318-03-6- PubChem CID
- 5081158
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,140
Physicochemical properties
- Boiling point
- 648.034 · 648.034±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.49 · 1.490±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -1.374 · -1.374±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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