2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid

C13H10F3NO3S — CID 106510760

IUPAC2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCCc1nc(C(=O)O)c(-c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C13H10F3NO3S/c1-2-9-17-10(12(18)19)11(21-9)7-3-5-8(6-4-7)20-13(14,15)16/h3-6H,2H2,1H3,(H,18,19)
InChIKeyTWZBIAPKHSIYKG-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.97
Rot. Bonds4

About 2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid

2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 106510760) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID106510760
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Name2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCCc1nc(C(=O)O)c(-c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C13H10F3NO3S/c1-2-9-17-10(12(18)19)11(21-9)7-3-5-8(6-4-7)20-13(14,15)16/h3-6H,2H2,1H3,(H,18,19)
InChIKeyTWZBIAPKHSIYKG-UHFFFAOYSA-N
XLogP3.97
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 107105442
5-(3,5-dimethoxyphenyl)-2-ethyl-1,3-thiazole-4-carboxylic acid
CID 106510719
5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 106510431
5-(2,4-dimethoxyphenyl)-2-ethyl-1,3-thiazole-4-carboxylic acid
CID 106510708
6-fluoro-3-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 133089210
2-ethyl-5-(5-ethylfuran-2-yl)-1,3-thiazole-4-carboxylic acid
CID 106510717
5-(4-ethoxyphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 106510956
2-ethyl-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82226862
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
3-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 53224302
5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxylic acid
CID 22229256
5-(3-methoxyphenyl)-2-propyl-1,3-thiazole-4-carboxylic acid
CID 106510854

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid (CID 106510760) is 2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid is CCc1nc(C(=O)O)c(-c2ccc(OC(F)(F)F)cc2)s1.
What is the InChIKey of 2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is TWZBIAPKHSIYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c1-2-9-17-10(12(18)19)11(21-9)7-3-5-8(6-4-7)20-13(14,15)16/h3-6H,2H2,1H3,(H,18,19).
What are the key properties of 2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid?
2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 317.29 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106510760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).