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

C12H9F3N2O2S — CID 103232147

IUPAC4-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNc2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)7-2-1-3-8(4-7)16-5-9-6-20-10(17-9)11(18)19/h1-4,6,16H,5H2,(H,18,19)
InChIKeyWRSGOCBJDZNXQB-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.47
Rot. Bonds4

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

4-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103232147) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103232147
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name4-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNc2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)7-2-1-3-8(4-7)16-5-9-6-20-10(17-9)11(18)19/h1-4,6,16H,5H2,(H,18,19)
InChIKeyWRSGOCBJDZNXQB-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-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103231331
4-[[2-chloro-6-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103230248
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
4-[(2-bromo-5-fluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 107636661
4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103260899
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
N-methyl-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 30859922
N-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 62698775
4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103267195
1-pyrrolidin-1-yl-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone
CID 27377781
4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 106278446
3-[[3-(trifluoromethyl)anilino]methyl]benzamide
CID 28571852

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103232147) is 4-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(CNc2cccc(C(F)(F)F)c2)cs1.
What is the InChIKey of 4-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is WRSGOCBJDZNXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c13-12(14,15)7-2-1-3-8(4-7)16-5-9-6-20-10(17-9)11(18)19/h1-4,6,16H,5H2,(H,18,19).
What are the key properties of 4-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[3-(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-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103232147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).