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

C13H9F5N4S2 — CID 118181868

IUPAC6-(3-ethylsulfanyl-2-pyridinyl)-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCSc1cccnc1-c1cn2nc(C(F)(F)C(F)(F)F)sc2n1
InChIInChI=1S/C13H9F5N4S2/c1-2-23-8-4-3-5-19-9(8)7-6-22-11(20-7)24-10(21-22)12(14,15)13(16,17)18/h3-6H,2H2,1H3
InChIKeyQACLVWUQZMBVTF-UHFFFAOYSA-N
MW380.37 g/mol
LogP4.62
Rot. Bonds4

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

6-(3-ethylsulfanyl-2-pyridinyl)-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 118181868) has the molecular formula C13H9F5N4S2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 6-(3-ethylsulfanyl-2-pyridinyl)-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3-ethylsulfanyl-2-pyridinyl)-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID118181868
Molecular FormulaC13H9F5N4S2
Molecular Weight380.37 g/mol
Exact Mass380.02
IUPAC Name6-(3-ethylsulfanyl-2-pyridinyl)-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCSc1cccnc1-c1cn2nc(C(F)(F)C(F)(F)F)sc2n1
InChIInChI=1S/C13H9F5N4S2/c1-2-23-8-4-3-5-19-9(8)7-6-22-11(20-7)24-10(21-22)12(14,15)13(16,17)18/h3-6H,2H2,1H3
InChIKeyQACLVWUQZMBVTF-UHFFFAOYSA-N
XLogP4.62
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethylsulfanyl-2-pyridinyl)-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3-ethylsulfanyl-2-pyridinyl)-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 118181868) is 6-(3-ethylsulfanyl-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-ethylsulfanyl-2-pyridinyl)-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3-ethylsulfanyl-2-pyridinyl)-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole is CCSc1cccnc1-c1cn2nc(C(F)(F)C(F)(F)F)sc2n1.
What is the InChIKey of 6-(3-ethylsulfanyl-2-pyridinyl)-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is QACLVWUQZMBVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F5N4S2/c1-2-23-8-4-3-5-19-9(8)7-6-22-11(20-7)24-10(21-22)12(14,15)13(16,17)18/h3-6H,2H2,1H3.
What are the key properties of 6-(3-ethylsulfanyl-2-pyridinyl)-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole?
6-(3-ethylsulfanyl-2-pyridinyl)-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 380.37 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylsulfanyl-2-pyridinyl)-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 118181868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).