5-(1-Butyl-2-oxoindol-3-ylidene)-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Basic information
- CAS
587013-33-0- Standard SMILES
CCCCN1C(=O)C(=c2sc3nc(-c4ccccc4C)nn3c2=O)c2ccccc21- InChIKey
AWYNFAOQKDMAGC-UHFFFAOYSA-N- Molecular formula
- C23H20N4O2S
- Average molar mass
- 416.5 g/mol
Names & identifiers
- Preferred name
- 5-(1-Butyl-2-oxoindol-3-ylidene)-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
- IUPAC
- 5-(1-butyl-2-oxoindol-3-ylidene)-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
- English name
- (3E)-1-butyl-3-[2-(2-methylphenyl)-6-oxo[1,3]thiazolo[3,2-b][1,2,4]triazol-5(6H)-ylidene]-1,3-dihydro-2H-indol-2-one
- Molecular formula
- C23H20N4O2S
- Molecular weight
- 416.5
Names & synonyms
2H-Indol-2-one, 1-butyl-1,3-dihydro-3-[2-(2-methylphenyl)-6-oxothiazolo[3,2-b][1,2,4]triazol-5(6H)-ylidene]-(3E)-1-butyl-3-[2-(2-methylphenyl)-6-oxo[1,3]thiazolo[3,2-b][1,2,4]triazol-5(6H)-ylidene]-1,3-dihydro-2H-indol-2-one
Database identifiers
- CAS
587013-33-0
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 93.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 741
Physicochemical properties
- Boiling point
- 578.92 · 578.920±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.396 · 1.396±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -0.604 · -0.604±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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