2-methyl-2-[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]propanoic acid

C13H10F3NO2S — CID 107920304

IUPAC2-methyl-2-[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C)(C(=O)O)c1csc(-c2c(F)cc(F)cc2F)n1
InChIInChI=1S/C13H10F3NO2S/c1-13(2,12(18)19)9-5-20-11(17-9)10-7(15)3-6(14)4-8(10)16/h3-5H,1-2H3,(H,18,19)
InChIKeyFVFIPWXWACUDTM-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.59
Rot. Bonds3

About 2-methyl-2-[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]propanoic acid

2-methyl-2-[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 107920304) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is 2-methyl-2-[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]propanoic acid
PubChem CID107920304
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Name2-methyl-2-[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C)(C(=O)O)c1csc(-c2c(F)cc(F)cc2F)n1
InChIInChI=1S/C13H10F3NO2S/c1-13(2,12(18)19)9-5-20-11(17-9)10-7(15)3-6(14)4-8(10)16/h3-5H,1-2H3,(H,18,19)
InChIKeyFVFIPWXWACUDTM-UHFFFAOYSA-N
XLogP3.59
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 99604658
2-[2-(4-fluoro-3-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 107922554
2-methyl-2-(2,4,6-trifluorophenyl)propanoic acid
CID 83402908
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 113369833
2-[2-(5-ethylfuran-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 113369795
2-[2-(3-ethoxyphenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 94707671
2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 103097342
2-methyl-2-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 113369944
2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 86713852
4-cyclopropyl-2-(2,4,6-trifluorophenyl)-1,3-thiazole
CID 114016042
ethyl 2-[2-(3-fluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-methylpropanoate
CID 136813601
2-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 113369939

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]propanoic acid (CID 107920304) is 2-methyl-2-[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]propanoic acid is CC(C)(C(=O)O)c1csc(-c2c(F)cc(F)cc2F)n1.
What is the InChIKey of 2-methyl-2-[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is FVFIPWXWACUDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c1-13(2,12(18)19)9-5-20-11(17-9)10-7(15)3-6(14)4-8(10)16/h3-5H,1-2H3,(H,18,19).
What are the key properties of 2-methyl-2-[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]propanoic acid?
2-methyl-2-[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 301.29 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 107920304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).