6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole

C14H8F8N4O2S2 — CID 118181867

IUPAC6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1cn2nc(C(F)(F)C(F)(F)F)sc2n1
InChIInChI=1S/C14H8F8N4O2S2/c1-2-30(27,28)8-3-6(13(17,18)19)4-23-9(8)7-5-26-11(24-7)29-10(25-26)12(15,16)14(20,21)22/h3-5H,2H2,1H3
InChIKeyIZHRJRROTDEPFD-UHFFFAOYSA-N
MW480.36 g/mol
LogP4.32
Rot. Bonds4

About 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole

6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 118181867) has the molecular formula C14H8F8N4O2S2 and a molecular weight of 480.36 g/mol. Its IUPAC name is 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID118181867
Molecular FormulaC14H8F8N4O2S2
Molecular Weight480.36 g/mol
Exact Mass480.00
IUPAC Name6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1cn2nc(C(F)(F)C(F)(F)F)sc2n1
InChIInChI=1S/C14H8F8N4O2S2/c1-2-30(27,28)8-3-6(13(17,18)19)4-23-9(8)7-5-26-11(24-7)29-10(25-26)12(15,16)14(20,21)22/h3-5H,2H2,1H3
InChIKeyIZHRJRROTDEPFD-UHFFFAOYSA-N
XLogP4.32
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 118181867) is 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1cn2nc(C(F)(F)C(F)(F)F)sc2n1.
What is the InChIKey of 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is IZHRJRROTDEPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F8N4O2S2/c1-2-30(27,28)8-3-6(13(17,18)19)4-23-9(8)7-5-26-11(24-7)29-10(25-26)12(15,16)14(20,21)22/h3-5H,2H2,1H3.
What are the key properties of 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole?
6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 480.36 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 118181867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).