5-ethylsulfinyl-4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,3-thiazole

C13H11F5N2O2S2 — CID 139554979

IUPAC5-ethylsulfinyl-4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,3-thiazole
SMILESCCS(=O)c1scnc1-c1ccc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C13H11F5N2O2S2/c1-2-24(21)11-10(20-7-23-11)9-4-3-8(5-19-9)22-6-12(14,15)13(16,17)18/h3-5,7H,2,6H2,1H3
InChIKeySAIRUCMOFISQFX-UHFFFAOYSA-N
MW386.37 g/mol
LogP3.91
Rot. Bonds6

About 5-ethylsulfinyl-4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,3-thiazole

5-ethylsulfinyl-4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,3-thiazole (PubChem CID 139554979) has the molecular formula C13H11F5N2O2S2 and a molecular weight of 386.37 g/mol. Its IUPAC name is 5-ethylsulfinyl-4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,3-thiazole.

Molecular Properties

Compound Name5-ethylsulfinyl-4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,3-thiazole
PubChem CID139554979
Molecular FormulaC13H11F5N2O2S2
Molecular Weight386.37 g/mol
Exact Mass386.02
IUPAC Name5-ethylsulfinyl-4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,3-thiazole
SMILESCCS(=O)c1scnc1-c1ccc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C13H11F5N2O2S2/c1-2-24(21)11-10(20-7-23-11)9-4-3-8(5-19-9)22-6-12(14,15)13(16,17)18/h3-5,7H,2,6H2,1H3
InChIKeySAIRUCMOFISQFX-UHFFFAOYSA-N
XLogP3.91
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-ethylsulfinyl-4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,3-thiazole?
The IUPAC name of 5-ethylsulfinyl-4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,3-thiazole (CID 139554979) is 5-ethylsulfinyl-4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,3-thiazole.
What is the SMILES notation for 5-ethylsulfinyl-4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,3-thiazole?
The canonical SMILES for 5-ethylsulfinyl-4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,3-thiazole is CCS(=O)c1scnc1-c1ccc(OCC(F)(F)C(F)(F)F)cn1.
What is the InChIKey of 5-ethylsulfinyl-4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,3-thiazole?
The InChIKey is SAIRUCMOFISQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5N2O2S2/c1-2-24(21)11-10(20-7-23-11)9-4-3-8(5-19-9)22-6-12(14,15)13(16,17)18/h3-5,7H,2,6H2,1H3.
What are the key properties of 5-ethylsulfinyl-4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,3-thiazole?
5-ethylsulfinyl-4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,3-thiazole has a molecular weight of 386.37 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfinyl-4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,3-thiazole is sourced from PubChem (CID 139554979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).