2-(butoxymethyl)-6-(1,1,2,2,2-pentafluoroethyl)-[1,3]thiazolo[5,4-b]pyridine

C13H13F5N2OS — CID 90153996

IUPAC2-(butoxymethyl)-6-(1,1,2,2,2-pentafluoroethyl)-[1,3]thiazolo[5,4-b]pyridine
SMILESCCCCOCc1nc2cc(C(F)(F)C(F)(F)F)cnc2s1
InChIInChI=1S/C13H13F5N2OS/c1-2-3-4-21-7-10-20-9-5-8(6-19-11(9)22-10)12(14,15)13(16,17)18/h5-6H,2-4,7H2,1H3
InChIKeyGVWPEGRLPNYBAO-UHFFFAOYSA-N
MW340.32 g/mol
LogP4.66
Rot. Bonds6

About 2-(butoxymethyl)-6-(1,1,2,2,2-pentafluoroethyl)-[1,3]thiazolo[5,4-b]pyridine

2-(butoxymethyl)-6-(1,1,2,2,2-pentafluoroethyl)-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 90153996) has the molecular formula C13H13F5N2OS and a molecular weight of 340.32 g/mol. Its IUPAC name is 2-(butoxymethyl)-6-(1,1,2,2,2-pentafluoroethyl)-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-(butoxymethyl)-6-(1,1,2,2,2-pentafluoroethyl)-[1,3]thiazolo[5,4-b]pyridine
PubChem CID90153996
Molecular FormulaC13H13F5N2OS
Molecular Weight340.32 g/mol
Exact Mass340.07
IUPAC Name2-(butoxymethyl)-6-(1,1,2,2,2-pentafluoroethyl)-[1,3]thiazolo[5,4-b]pyridine
SMILESCCCCOCc1nc2cc(C(F)(F)C(F)(F)F)cnc2s1
InChIInChI=1S/C13H13F5N2OS/c1-2-3-4-21-7-10-20-9-5-8(6-19-11(9)22-10)12(14,15)13(16,17)18/h5-6H,2-4,7H2,1H3
InChIKeyGVWPEGRLPNYBAO-UHFFFAOYSA-N
XLogP4.66
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)-6-(1,1,2,2,2-pentafluoroethyl)-[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of 2-(butoxymethyl)-6-(1,1,2,2,2-pentafluoroethyl)-[1,3]thiazolo[5,4-b]pyridine (CID 90153996) is 2-(butoxymethyl)-6-(1,1,2,2,2-pentafluoroethyl)-[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for 2-(butoxymethyl)-6-(1,1,2,2,2-pentafluoroethyl)-[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for 2-(butoxymethyl)-6-(1,1,2,2,2-pentafluoroethyl)-[1,3]thiazolo[5,4-b]pyridine is CCCCOCc1nc2cc(C(F)(F)C(F)(F)F)cnc2s1.
What is the InChIKey of 2-(butoxymethyl)-6-(1,1,2,2,2-pentafluoroethyl)-[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is GVWPEGRLPNYBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5N2OS/c1-2-3-4-21-7-10-20-9-5-8(6-19-11(9)22-10)12(14,15)13(16,17)18/h5-6H,2-4,7H2,1H3.
What are the key properties of 2-(butoxymethyl)-6-(1,1,2,2,2-pentafluoroethyl)-[1,3]thiazolo[5,4-b]pyridine?
2-(butoxymethyl)-6-(1,1,2,2,2-pentafluoroethyl)-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 340.32 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-6-(1,1,2,2,2-pentafluoroethyl)-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 90153996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).