5-Imino-6-[[2-methyl-1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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Basic information
- CAS
445456-87-1- Standard SMILES
Cc1ccc(C2=NN3C(=N)C(=Cc4c(C)n(CCOc5ccccc5)c5ccccc45)C(=O)N=C3S2)cc1- InChIKey
OYTPTKKZBQHHSB-UHFFFAOYSA-N- Molecular formula
- C30H25N5O2S
- Average molar mass
- 519.6 g/mol
- Monoisotopic mass
- 519.17289623
Names & identifiers
- Preferred name
- 5-Imino-6-[[2-methyl-1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- IUPAC
- 5-imino-6-[[2-methyl-1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- English name
- 5-imino-6-{[2-methyl-1-(2-phenoxyethyl)-1H-indol-3-yl]methylene}-2-(4-methylphenyl)-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- Molecular formula
- C30H25N5O2S
- Molecular weight
- 519.62
Names & synonyms
5-imino-6-{[2-methyl-1-(2-phenoxyethyl)-1H-indol-3-yl]methylene}-2-(4-methylphenyl)-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Database identifiers
- CAS
445456-87-1- PubChem CID
- 4527104
Properties
Computed structural propertiesFilling in
- XLogP
- 6.4
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,010
Physicochemical properties
- Boiling point
- 690.374 · 690.374±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.339 · 1.339±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -6.422 · -6.422±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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