4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid

C12H9F3N2O3S — CID 103233530

IUPAC4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNc2ccccc2OC(F)(F)F)cs1
InChIInChI=1S/C12H9F3N2O3S/c13-12(14,15)20-9-4-2-1-3-8(9)16-5-7-6-21-10(17-7)11(18)19/h1-4,6,16H,5H2,(H,18,19)
InChIKeyILDJMRWVWLHKHE-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.35
Rot. Bonds5

About 4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid

4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103233530) has the molecular formula C12H9F3N2O3S and a molecular weight of 318.28 g/mol. Its IUPAC name is 4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103233530
Molecular FormulaC12H9F3N2O3S
Molecular Weight318.28 g/mol
Exact Mass318.03
IUPAC Name4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNc2ccccc2OC(F)(F)F)cs1
InChIInChI=1S/C12H9F3N2O3S/c13-12(14,15)20-9-4-2-1-3-8(9)16-5-7-6-21-10(17-7)11(18)19/h1-4,6,16H,5H2,(H,18,19)
InChIKeyILDJMRWVWLHKHE-UHFFFAOYSA-N
XLogP3.35
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-bromo-5-fluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 107636661
4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103231331
4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103249586
5-[[2-(trifluoromethoxy)anilino]methyl]furan-2-carboxylic acid
CID 63316722
4-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103232147
4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103257697
5-[[2-(trifluoromethoxy)anilino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103233523
4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103260899
4-[[2-chloro-6-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103230248
4-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103261428
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103233204

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103233530) is 4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(CNc2ccccc2OC(F)(F)F)cs1.
What is the InChIKey of 4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is ILDJMRWVWLHKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3S/c13-12(14,15)20-9-4-2-1-3-8(9)16-5-7-6-21-10(17-7)11(18)19/h1-4,6,16H,5H2,(H,18,19).
What are the key properties of 4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 318.28 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103233530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).