4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid

C11H14F3NO3S — CID 103146574

IUPAC4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(CCOCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C11H14F3NO3S/c1-6(2)8-9(10(16)17)19-7(15-8)3-4-18-5-11(12,13)14/h6H,3-5H2,1-2H3,(H,16,17)
InChIKeyJIJNOBZZOKSDTM-UHFFFAOYSA-N
MW297.30 g/mol
LogP3.09
Rot. Bonds6

About 4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid

4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 103146574) has the molecular formula C11H14F3NO3S and a molecular weight of 297.30 g/mol. Its IUPAC name is 4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID103146574
Molecular FormulaC11H14F3NO3S
Molecular Weight297.30 g/mol
Exact Mass297.06
IUPAC Name4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(CCOCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C11H14F3NO3S/c1-6(2)8-9(10(16)17)19-7(15-8)3-4-18-5-11(12,13)14/h6H,3-5H2,1-2H3,(H,16,17)
InChIKeyJIJNOBZZOKSDTM-UHFFFAOYSA-N
XLogP3.09
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 70368097
4-(Propan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 13015604
4-Ethyl-2-methyl-1,3-thiazole-5-carboxylic acid
CID 14648765
4-Tert-butyl-2-methyl-1,3-thiazole-5-carboxylic acid
CID 19885551
Ethyl 2-chloro-4-pentafluoroethyl-5-thiazolecarboxylate
CID 13282739
2-Fluoro-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 19885487
4-Ethyl-2-fluoro-1,3-thiazole-5-carboxylic acid
CID 19885517
4-Ethyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 19885527
2-Methyl-4-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
CID 19885541
4-Tert-butyl-2-fluoro-1,3-thiazole-5-carboxylic acid
CID 19885556
2-(Propan-2-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 19885559
2-Fluoro-4-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
CID 19885583

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid (CID 103146574) is 4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid is CC(C)c1nc(CCOCC(F)(F)F)sc1C(=O)O.
What is the InChIKey of 4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is JIJNOBZZOKSDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3S/c1-6(2)8-9(10(16)17)19-7(15-8)3-4-18-5-11(12,13)14/h6H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid?
4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 297.30 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 103146574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).