5-Imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Basic information
- CAS
665021-34-1- Standard SMILES
C=CCOc1ccc(C=C2C(=N)N3N=C(Cc4cccs4)SC3=NC2=O)cc1OC- InChIKey
QPFLVHATSSKXPS-UHFFFAOYSA-N- Molecular formula
- C21H18N4O3S2
- Average molar mass
- 438.5 g/mol
- Monoisotopic mass
- 438.0820328
Names & identifiers
- Preferred name
- 5-Imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- IUPAC
- 5-imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- English name
- 6-[4-(allyloxy)-3-methoxybenzylidene]-5-imino-2-(thien-2-ylmethyl)-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- Molecular formula
- C21H18N4O3S2
- Molecular weight
- 438.53
Names & synonyms
6-[4-(allyloxy)-3-methoxybenzylidene]-5-imino-2-(thien-2-ylmethyl)-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Database identifiers
- CAS
665021-34-1- PubChem CID
- 4174137
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 141 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 810
Physicochemical properties
- Boiling point
- 591.206 · 591.206±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.41 · 1.410±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -6.292 · -6.292±0.20(predicted)
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Compound notes
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