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

C11H6ClF3N2O2S — CID 103596049

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(-c2ncc(C(F)(F)F)cc2Cl)nc1C(=O)O
InChIInChI=1S/C11H6ClF3N2O2S/c1-4-7(10(18)19)17-9(20-4)8-6(12)2-5(3-16-8)11(13,14)15/h2-3H,1H3,(H,18,19)
InChIKeyKJBFEPGLDWEBED-UHFFFAOYSA-N
MW322.70 g/mol
LogP3.88
Rot. Bonds2

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

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 103596049) has the molecular formula C11H6ClF3N2O2S and a molecular weight of 322.70 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID103596049
Molecular FormulaC11H6ClF3N2O2S
Molecular Weight322.70 g/mol
Exact Mass321.98
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(-c2ncc(C(F)(F)F)cc2Cl)nc1C(=O)O
InChIInChI=1S/C11H6ClF3N2O2S/c1-4-7(10(18)19)17-9(20-4)8-6(12)2-5(3-16-8)11(13,14)15/h2-3H,1H3,(H,18,19)
InChIKeyKJBFEPGLDWEBED-UHFFFAOYSA-N
XLogP3.88
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422693
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroethanone
CID 137346954
2-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoic acid
CID 68945828
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one
CID 7075350
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid
CID 139035182
2-(4-hydroxy-3,5-dimethylphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 136927712
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 143960305
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-7-oxo-2,3-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 134852262
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]oxyacetic acid
CID 115572196
2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl chloride
CID 19068751
1-tert-butyl-3-[1-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea
CID 2746328

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 103596049) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,3-thiazole-4-carboxylic acid is Cc1sc(-c2ncc(C(F)(F)F)cc2Cl)nc1C(=O)O.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is KJBFEPGLDWEBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N2O2S/c1-4-7(10(18)19)17-9(20-4)8-6(12)2-5(3-16-8)11(13,14)15/h2-3H,1H3,(H,18,19).
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 322.70 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 103596049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).