4-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid

C16H9F3N2O2S — CID 22049684

IUPAC4-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2csc(-c3cnccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C16H9F3N2O2S/c17-16(18,19)12-5-6-20-7-11(12)14-21-13(8-24-14)9-1-3-10(4-2-9)15(22)23/h1-8H,(H,22,23)
InChIKeyKOSOUOXOWJLMII-UHFFFAOYSA-N
MW350.32 g/mol
LogP4.59
Rot. Bonds3

About 4-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid

4-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid (PubChem CID 22049684) has the molecular formula C16H9F3N2O2S and a molecular weight of 350.32 g/mol. Its IUPAC name is 4-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid
PubChem CID22049684
Molecular FormulaC16H9F3N2O2S
Molecular Weight350.32 g/mol
Exact Mass350.03
IUPAC Name4-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2csc(-c3cnccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C16H9F3N2O2S/c17-16(18,19)12-5-6-20-7-11(12)14-21-13(8-24-14)9-1-3-10(4-2-9)15(22)23/h1-8H,(H,22,23)
InChIKeyKOSOUOXOWJLMII-UHFFFAOYSA-N
XLogP4.59
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 4-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid (CID 22049684) is 4-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2csc(-c3cnccc3C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is KOSOUOXOWJLMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O2S/c17-16(18,19)12-5-6-20-7-11(12)14-21-13(8-24-14)9-1-3-10(4-2-9)15(22)23/h1-8H,(H,22,23).
What are the key properties of 4-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid?
4-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 350.32 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 22049684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).