3-ME-7-(4-Nitrobenzylidene)-2H-imidazo(2,1-B)(1,3,4)thiadiazine-2,6(7H)-dione
Basic information
- CAS
892147-97-6- Standard SMILES
CC1=NN2C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)N=C2SC1=O- InChIKey
FCNGFWVTOFDYMI-UXBLZVDNSA-N- Molecular formula
- C13H8N4O4S
- Average molar mass
- 316.29 g/mol
- Monoisotopic mass
- 316.02662592
Names & identifiers
- Preferred name
- 3-ME-7-(4-Nitrobenzylidene)-2H-imidazo(2,1-B)(1,3,4)thiadiazine-2,6(7H)-dione
- IUPAC
- (7E)-3-methyl-7-[(4-nitrophenyl)methylidene]imidazo[2,1-b][1,3,4]thiadiazine-2,6-dione
- English name
- 3-Me-7-(4-nitrobenzylidene)-2H-imidazo(2,1-b)(1,3,4)thiadiazine-2,6(7H)-dione
- Molecular formula
- C13H8N4O4S
- Molecular weight
- 316.29
Names & synonyms
AKOS0244049173-ME-7-(4-NITROBENZYLIDENE)-2H-IMIDAZO(2,1-B)(1,3,4)THIADIAZINE-2,6(7H)-DIONE2H-Imidazo[2,1-b][1,3,4]thiadiazine-2,6(7H)-dione, 3-methyl-7-[(4-nitrophenyl)methylene]-
Database identifiers
- CAS
892147-97-6- PubChem CID
- 6380341
- EC Number
- 114-602-7
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 641
Physicochemical properties
- Boiling point
- 471.425 · 471.425±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.663 · 1.663±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -2.701 · -2.701±0.40(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…