1-[2-(4-acetylphenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone

C13H8F3NO2S — CID 68512121

IUPAC1-[2-(4-acetylphenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone
SMILESCC(=O)c1ccc(-c2ncc(C(=O)C(F)(F)F)s2)cc1
InChIInChI=1S/C13H8F3NO2S/c1-7(18)8-2-4-9(5-3-8)12-17-6-10(20-12)11(19)13(14,15)16/h2-6H,1H3
InChIKeyHXWIEFLKNSSTNI-UHFFFAOYSA-N
MW299.27 g/mol
LogP3.76
Rot. Bonds3

About 1-[2-(4-acetylphenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone

1-[2-(4-acetylphenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone (PubChem CID 68512121) has the molecular formula C13H8F3NO2S and a molecular weight of 299.27 g/mol. Its IUPAC name is 1-[2-(4-acetylphenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-(4-acetylphenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone
PubChem CID68512121
Molecular FormulaC13H8F3NO2S
Molecular Weight299.27 g/mol
Exact Mass299.02
IUPAC Name1-[2-(4-acetylphenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone
SMILESCC(=O)c1ccc(-c2ncc(C(=O)C(F)(F)F)s2)cc1
InChIInChI=1S/C13H8F3NO2S/c1-7(18)8-2-4-9(5-3-8)12-17-6-10(20-12)11(19)13(14,15)16/h2-6H,1H3
InChIKeyHXWIEFLKNSSTNI-UHFFFAOYSA-N
XLogP3.76
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoroacetate;2,2,2-trifluoro-1-(2-pyridin-1-ium-4-yl-1,3-thiazol-5-yl)ethanone
CID 87480499
2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 43333581
1-[2-(3,5-dichlorophenyl)-1,3-thiazol-5-yl]ethanone
CID 62652441
methyl 2-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 57362704
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]ethanone
CID 55102198
bis[2-(4-bromophenyl)-1,3-thiazol-5-yl]methanone
CID 150749355
2-(4-ethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 43156460
1-[4-(1,3-benzothiazol-2-yl)phenyl]ethanone
CID 11821106
4-(5-ethyl-1,3-thiazol-2-yl)benzoic acid
CID 62651340
1-[2-(3-bromo-4-chlorophenyl)-1,3-thiazol-5-yl]ethanone
CID 115568074
methyl 2-[4-(difluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
CID 115524717
1-[4-(6-fluoro-3-pyridinyl)phenyl]ethanone
CID 58362655

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylphenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-(4-acetylphenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone (CID 68512121) is 1-[2-(4-acetylphenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-(4-acetylphenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-(4-acetylphenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone is CC(=O)c1ccc(-c2ncc(C(=O)C(F)(F)F)s2)cc1.
What is the InChIKey of 1-[2-(4-acetylphenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is HXWIEFLKNSSTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO2S/c1-7(18)8-2-4-9(5-3-8)12-17-6-10(20-12)11(19)13(14,15)16/h2-6H,1H3.
What are the key properties of 1-[2-(4-acetylphenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone?
1-[2-(4-acetylphenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 299.27 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylphenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 68512121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).