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

C14H15F3N2OS — CID 90153986

IUPAC2-(butoxymethyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-[1,3]thiazolo[5,4-b]pyridine
SMILESC=C(c1cnc2sc(COCCCC)nc2c1)C(F)(F)F
InChIInChI=1S/C14H15F3N2OS/c1-3-4-5-20-8-12-19-11-6-10(7-18-13(11)21-12)9(2)14(15,16)17/h6-7H,2-5,8H2,1H3
InChIKeyNJKCSZJHKBKWTE-UHFFFAOYSA-N
MW316.35 g/mol
LogP4.58
Rot. Bonds6

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

2-(butoxymethyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 90153986) has the molecular formula C14H15F3N2OS and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-(butoxymethyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-(butoxymethyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-[1,3]thiazolo[5,4-b]pyridine
PubChem CID90153986
Molecular FormulaC14H15F3N2OS
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name2-(butoxymethyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-[1,3]thiazolo[5,4-b]pyridine
SMILESC=C(c1cnc2sc(COCCCC)nc2c1)C(F)(F)F
InChIInChI=1S/C14H15F3N2OS/c1-3-4-5-20-8-12-19-11-6-10(7-18-13(11)21-12)9(2)14(15,16)17/h6-7H,2-5,8H2,1H3
InChIKeyNJKCSZJHKBKWTE-UHFFFAOYSA-N
XLogP4.58
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of 2-(butoxymethyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-[1,3]thiazolo[5,4-b]pyridine (CID 90153986) is 2-(butoxymethyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for 2-(butoxymethyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for 2-(butoxymethyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-[1,3]thiazolo[5,4-b]pyridine is C=C(c1cnc2sc(COCCCC)nc2c1)C(F)(F)F.
What is the InChIKey of 2-(butoxymethyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is NJKCSZJHKBKWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2OS/c1-3-4-5-20-8-12-19-11-6-10(7-18-13(11)21-12)9(2)14(15,16)17/h6-7H,2-5,8H2,1H3.
What are the key properties of 2-(butoxymethyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-[1,3]thiazolo[5,4-b]pyridine?
2-(butoxymethyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 316.35 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 90153986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).