Thiocyanic acid, 6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo(2,1-b)-1,3,4-thiadiazol-5-yl ester
Basic information
- CAS
91918-77-3- Standard SMILES
COc1cc(-c2nn3c(SC#N)c(-c4ccccc4)nc3s2)cc(OC)c1OC- InChIKey
OANCEOGZLQLTPE-UHFFFAOYSA-N- Molecular formula
- C20H16N4O3S2
- Average molar mass
- 424.5 g/mol
- Monoisotopic mass
- 424.06638273
Names & identifiers
- Preferred name
- Thiocyanic acid, 6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo(2,1-b)-1,3,4-thiadiazol-5-yl ester
- IUPAC
- [6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate
Names & synonyms
91918-77-3Thiocyanic acid, 6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo(2,1-b)-1,3,4-thiadiazol-5-yl ester6-Phenyl-2-(3,4,5-trimethoxyphenyl)imidazo(2,1-b)-1,3,4-thiadiazol-5-yl thiocyanateDTXSID20238782RefChem:385137DTXCID701612736-Phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl thiocyanate
Database identifiers
- CAS
91918-77-3- PubChem CID
- 3045323
- DTXSID
DTXSID20238782
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 586
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Compound notes
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