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

C12H9F3N2O2S — CID 103232116

IUPAC4-[[2-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNc2ccccc2C(F)(F)F)cs1
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)8-3-1-2-4-9(8)16-5-7-6-20-10(17-7)11(18)19/h1-4,6,16H,5H2,(H,18,19)
InChIKeyHLQYHQSENSWPCN-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.47
Rot. Bonds4

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

4-[[2-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103232116) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-[[2-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103232116
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name4-[[2-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNc2ccccc2C(F)(F)F)cs1
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)8-3-1-2-4-9(8)16-5-7-6-20-10(17-7)11(18)19/h1-4,6,16H,5H2,(H,18,19)
InChIKeyHLQYHQSENSWPCN-UHFFFAOYSA-N
XLogP3.47
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233530
4-[[2-chloro-6-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103230248
4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103231331
4-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103232147
4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103260899
4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103249586
4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103267195
4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103250366
4-[(2-bromo-5-fluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 107636661
4-[(5-bromo-2-methylanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103239529
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid
CID 25122095

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[2-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103232116) is 4-[[2-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[2-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[2-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(CNc2ccccc2C(F)(F)F)cs1.
What is the InChIKey of 4-[[2-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is HLQYHQSENSWPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c13-12(14,15)8-3-1-2-4-9(8)16-5-7-6-20-10(17-7)11(18)19/h1-4,6,16H,5H2,(H,18,19).
What are the key properties of 4-[[2-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[2-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 302.28 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103232116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).