4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid

C12H8ClF3N2O2S — CID 103231331

IUPAC4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNc2cc(C(F)(F)F)ccc2Cl)cs1
InChIInChI=1S/C12H8ClF3N2O2S/c13-8-2-1-6(12(14,15)16)3-9(8)17-4-7-5-21-10(18-7)11(19)20/h1-3,5,17H,4H2,(H,19,20)
InChIKeyOFYLNOUDLUXIDE-UHFFFAOYSA-N
MW336.72 g/mol
LogP4.13
Rot. Bonds4

About 4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid

4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103231331) has the molecular formula C12H8ClF3N2O2S and a molecular weight of 336.72 g/mol. Its IUPAC name is 4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103231331
Molecular FormulaC12H8ClF3N2O2S
Molecular Weight336.72 g/mol
Exact Mass335.99
IUPAC Name4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNc2cc(C(F)(F)F)ccc2Cl)cs1
InChIInChI=1S/C12H8ClF3N2O2S/c13-8-2-1-6(12(14,15)16)3-9(8)17-4-7-5-21-10(18-7)11(19)20/h1-3,5,17H,4H2,(H,19,20)
InChIKeyOFYLNOUDLUXIDE-UHFFFAOYSA-N
XLogP4.13
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.72
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103232147
4-[[2-chloro-6-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103230248
5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
CID 63316809
4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103249586
2-[2-[2-chloro-5-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid
CID 80574105
4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233530
4-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103233204
4-[(4-chloro-2,5-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103232391
4-[(2-bromo-5-fluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 107636661
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 110451051
4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103260899
2-[2-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
CID 9158224

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103231331) is 4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(CNc2cc(C(F)(F)F)ccc2Cl)cs1.
What is the InChIKey of 4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is OFYLNOUDLUXIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2S/c13-8-2-1-6(12(14,15)16)3-9(8)17-4-7-5-21-10(18-7)11(19)20/h1-3,5,17H,4H2,(H,19,20).
What are the key properties of 4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 336.72 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103231331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).