2-((3,4-Dimethoxybenzylidene)amino)-6H-1,3,4-thiadiazin-5-OL
Basic information
- CAS
329698-31-9- Standard SMILES
COc1ccc(/C=N/C2=NNC(=O)CS2)cc1OC- InChIKey
YKRKETUQGPRIOV-AWNIVKPZSA-N- Molecular formula
- C12H13N3O3S
- Average molar mass
- 279.32 g/mol
- Monoisotopic mass
- 279.06776246
Names & identifiers
- Preferred name
- 2-((3,4-Dimethoxybenzylidene)amino)-6H-1,3,4-thiadiazin-5-OL
- IUPAC
- 2-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one
- English name
- 2-((3,4-Dimethoxybenzylidene)amino)-6H-1,3,4-thiadiazin-5-ol
- Molecular formula
- C12H13N3O3S
- Molecular weight
- 279.32
Names & synonyms
AKOS0244055832-((3,4-DIMETHOXYBENZYLIDENE)AMINO)-6H-1,3,4-THIADIAZIN-5-OL4H-1,3,4-Thiadiazin-5(6H)-one, 2-[[(3,4-dimethoxyphenyl)methylene]amino]-
Database identifiers
- CAS
329698-31-9- PubChem CID
- 9615580
- EC Number
- 114-949-4
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 97.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 386
Physicochemical properties
- Density
- 1.356 · 1.356±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.183 · 10.183±0.40(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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