1-[5-methyl-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]but-2-en-1-one

C11H9F3N2OS — CID 123287426

IUPAC1-[5-methyl-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]but-2-en-1-one
SMILESCC=CC(=O)c1nc2sc(C(F)(F)F)cn2c1C
InChIInChI=1S/C11H9F3N2OS/c1-3-4-7(17)9-6(2)16-5-8(11(12,13)14)18-10(16)15-9/h3-5H,1-2H3
InChIKeyPKJUMJQNFLZFFK-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.48
Rot. Bonds2

About 1-[5-methyl-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]but-2-en-1-one

1-[5-methyl-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]but-2-en-1-one (PubChem CID 123287426) has the molecular formula C11H9F3N2OS and a molecular weight of 274.27 g/mol. Its IUPAC name is 1-[5-methyl-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[5-methyl-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]but-2-en-1-one
PubChem CID123287426
Molecular FormulaC11H9F3N2OS
Molecular Weight274.27 g/mol
Exact Mass274.04
IUPAC Name1-[5-methyl-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]but-2-en-1-one
SMILESCC=CC(=O)c1nc2sc(C(F)(F)F)cn2c1C
InChIInChI=1S/C11H9F3N2OS/c1-3-4-7(17)9-6(2)16-5-8(11(12,13)14)18-10(16)15-9/h3-5H,1-2H3
InChIKeyPKJUMJQNFLZFFK-UHFFFAOYSA-N
XLogP3.48
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]but-2-en-1-one?
The IUPAC name of 1-[5-methyl-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]but-2-en-1-one (CID 123287426) is 1-[5-methyl-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]but-2-en-1-one.
What is the SMILES notation for 1-[5-methyl-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]but-2-en-1-one?
The canonical SMILES for 1-[5-methyl-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]but-2-en-1-one is CC=CC(=O)c1nc2sc(C(F)(F)F)cn2c1C.
What is the InChIKey of 1-[5-methyl-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]but-2-en-1-one?
The InChIKey is PKJUMJQNFLZFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2OS/c1-3-4-7(17)9-6(2)16-5-8(11(12,13)14)18-10(16)15-9/h3-5H,1-2H3.
What are the key properties of 1-[5-methyl-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]but-2-en-1-one?
1-[5-methyl-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]but-2-en-1-one has a molecular weight of 274.27 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]but-2-en-1-one is sourced from PubChem (CID 123287426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).