Basic information
- CAS
667880-85-5- Standard SMILES
COc1ccc(Cl)cc1-n1c(C)cc(C=C2C(=N)N3C(C)=CSC3=NC2=O)c1C- InChIKey
RCSCLPIKQQUGLF-UHFFFAOYSA-N- Molecular formula
- C21H19ClN4O2S
- Average molar mass
- 426.9 g/mol
- Monoisotopic mass
- 426.0917247
Names & identifiers
- Preferred name
- 6-[[1-(5-Chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
- IUPAC
- 6-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
- English name
- 6-{[1-(5-chloro-2-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-5-imino-3-methyl-5,6-dihydro-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
- Molecular formula
- C21H19ClN4O2S
- Molecular weight
- 426.92
Names & synonyms
7H-Thiazolo[3,2-a]pyrimidin-7-one, 6-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene]-5,6-dihydro-5-imino-3-methyl-6-{[1-(5-chloro-2-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-5-imino-3-methyl-5,6-dihydro-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
Database identifiers
- CAS
667880-85-5- PubChem CID
- 4059642
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 96 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 811
Physicochemical properties
- Boiling point
- 585.4 · 585.4±60.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- -5.88 · -5.88±0.70(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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