4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C11H6ClF3N2O2S — CID 170555878

IUPAC4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(C(F)(F)F)nc1Nc1ccccc1Cl
InChIInChI=1S/C11H6ClF3N2O2S/c12-5-3-1-2-4-6(5)16-8-7(9(18)19)20-10(17-8)11(13,14)15/h1-4,16H,(H,18,19)
InChIKeyNLWKRHHRVGGNSB-UHFFFAOYSA-N
MW322.70 g/mol
LogP4.26
Rot. Bonds3

About 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 170555878) has the molecular formula C11H6ClF3N2O2S and a molecular weight of 322.70 g/mol. Its IUPAC name is 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID170555878
Molecular FormulaC11H6ClF3N2O2S
Molecular Weight322.70 g/mol
Exact Mass321.98
IUPAC Name4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(C(F)(F)F)nc1Nc1ccccc1Cl
InChIInChI=1S/C11H6ClF3N2O2S/c12-5-3-1-2-4-6(5)16-8-7(9(18)19)20-10(17-8)11(13,14)15/h1-4,16H,(H,18,19)
InChIKeyNLWKRHHRVGGNSB-UHFFFAOYSA-N
XLogP4.26
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-Chlorophenyl)-2-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
CID 170555860
Methyl 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 170555871
4-(2-Chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 170555882
Methyl 4-chloro-2-(2,4-difluoroanilino)-1,3-thiazole-5-carboxylate
CID 54926674
2-(2-chloro-4-fluoroanilino)-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 56951923
Methyl 4-chloro-2-(2-chloro-4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60824936
Methyl 4-chloro-2-(3,4-difluoroanilino)-1,3-thiazole-5-carboxylate
CID 60843716
Methyl 4-chloro-2-(2,5-difluoroanilino)-1,3-thiazole-5-carboxylate
CID 60844045
Methyl 4-chloro-2-(2,3-difluoroanilino)-1,3-thiazole-5-carboxylate
CID 61075066
2-(2-Chloro-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569511
2-(2-Chloro-4-fluoroanilino)-1,3-thiazole-5-carboxylic acid
CID 80570730
4-chloro-2-(2-fluoro-N-methylanilino)-1,3-thiazole-5-carboxylic acid
CID 80687462

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 170555878) is 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(C(F)(F)F)nc1Nc1ccccc1Cl.
What is the InChIKey of 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is NLWKRHHRVGGNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N2O2S/c12-5-3-1-2-4-6(5)16-8-7(9(18)19)20-10(17-8)11(13,14)15/h1-4,16H,(H,18,19).
What are the key properties of 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 322.70 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 170555878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).