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

C11H6F3NO3S — CID 70451427

IUPAC2-phenoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Oc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C11H6F3NO3S/c12-11(13,14)8-7(9(16)17)19-10(15-8)18-6-4-2-1-3-5-6/h1-5H,(H,16,17)
InChIKeyZSGYQZRJVXBWBI-UHFFFAOYSA-N
MW289.23 g/mol
LogP3.65
Rot. Bonds3

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

2-phenoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 70451427) has the molecular formula C11H6F3NO3S and a molecular weight of 289.23 g/mol. Its IUPAC name is 2-phenoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-phenoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID70451427
Molecular FormulaC11H6F3NO3S
Molecular Weight289.23 g/mol
Exact Mass289.00
IUPAC Name2-phenoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Oc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C11H6F3NO3S/c12-11(13,14)8-7(9(16)17)19-10(15-8)18-6-4-2-1-3-5-6/h1-5H,(H,16,17)
InChIKeyZSGYQZRJVXBWBI-UHFFFAOYSA-N
XLogP3.65
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-phenoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 70451427) is 2-phenoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-phenoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-phenoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(Oc2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 2-phenoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZSGYQZRJVXBWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO3S/c12-11(13,14)8-7(9(16)17)19-10(15-8)18-6-4-2-1-3-5-6/h1-5H,(H,16,17).
What are the key properties of 2-phenoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-phenoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 289.23 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 70451427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).