6-[[5-(4-Chlorophenyl)furan-2-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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Basic information
- CAS
381684-65-7- Standard SMILES
CCC1=NN2C(=N)C(=Cc3ccc(-c4ccc(Cl)cc4)o3)C(=O)N=C2S1- InChIKey
YNBUEGMAGPIROI-UHFFFAOYSA-N- Molecular formula
- C18H13ClN4O2S
- Average molar mass
- 384.8 g/mol
Names & identifiers
- Preferred name
- 6-[[5-(4-Chlorophenyl)furan-2-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- IUPAC
- 6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- English name
- 6-{[5-(4-chlorophenyl)-2-furyl]methylene}-2-ethyl-5-imino-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- Molecular formula
- C18H13ClN4O2S
- Molecular weight
- 384.84
Names & synonyms
CBMicro_0099656-{[5-(4-chlorophenyl)-2-furyl]methylene}-2-ethyl-5-imino-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one7H-1,3,4-Thiadiazolo[3,2-a]pyrimidin-7-one, 6-[[5-(4-chlorophenyl)-2-furanyl]methylene]-2-ethyl-5,6-dihydro-5-imino-
Database identifiers
- CAS
381684-65-7
Properties
Computed structural propertiesFilling in
- XLogP
- 4.1
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 712
Physicochemical properties
- Boiling point
- 520.9 · 520.9±60.0 °C(Predicted)
- Density
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- pka
- -6.1 · -6.10±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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