2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid

C12H5F6NO2S — CID 87450920

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H5F6NO2S/c13-11(14,15)6-1-5(2-7(3-6)12(16,17)18)9-19-8(4-22-9)10(20)21/h1-4H,(H,20,21)
InChIKeyMBMBAUKYEOKJQQ-UHFFFAOYSA-N
MW341.23 g/mol
LogP4.55
Rot. Bonds2

About 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid

2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 87450920) has the molecular formula C12H5F6NO2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID87450920
Molecular FormulaC12H5F6NO2S
Molecular Weight341.23 g/mol
Exact Mass340.99
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H5F6NO2S/c13-11(14,15)6-1-5(2-7(3-6)12(16,17)18)9-19-8(4-22-9)10(20)21/h1-4H,(H,20,21)
InChIKeyMBMBAUKYEOKJQQ-UHFFFAOYSA-N
XLogP4.55
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
2-(5-carboxy-3-pyridinyl)-1,3-thiazole-4-carboxylic acid
CID 83308160
2-(4-cyclopropylphenyl)-1,3-thiazole-4-carboxylic acid
CID 79979819
3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 164608985
2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 4962607
2-(3-hydroxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 43140162
2-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenol
CID 146171671
6-[6-carboxy-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 102113105
2-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119358794
2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 20987125
3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119362647
(3S)-3-thiophen-2-yl-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 97259296

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid (CID 87450920) is 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MBMBAUKYEOKJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F6NO2S/c13-11(14,15)6-1-5(2-7(3-6)12(16,17)18)9-19-8(4-22-9)10(20)21/h1-4H,(H,20,21).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 341.23 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 87450920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).