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

C17H10F3NO2S — CID 1483724

IUPAC4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1
InChIInChI=1S/C17H10F3NO2S/c18-17(19,20)13-3-1-2-12(8-13)14-9-24-15(21-14)10-4-6-11(7-5-10)16(22)23/h1-9H,(H,22,23)
InChIKeyGWHSPAGSUKYSEY-UHFFFAOYSA-N
MW349.33 g/mol
LogP5.19
Rot. Bonds3

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

4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 1483724) has the molecular formula C17H10F3NO2S and a molecular weight of 349.33 g/mol. Its IUPAC name is 4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID1483724
Molecular FormulaC17H10F3NO2S
Molecular Weight349.33 g/mol
Exact Mass349.04
IUPAC Name4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1
InChIInChI=1S/C17H10F3NO2S/c18-17(19,20)13-3-1-2-12(8-13)14-9-24-15(21-14)10-4-6-11(7-5-10)16(22)23/h1-9H,(H,22,23)
InChIKeyGWHSPAGSUKYSEY-UHFFFAOYSA-N
XLogP5.19
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.33
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid (CID 1483724) is 4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1.
What is the InChIKey of 4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is GWHSPAGSUKYSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO2S/c18-17(19,20)13-3-1-2-12(8-13)14-9-24-15(21-14)10-4-6-11(7-5-10)16(22)23/h1-9H,(H,22,23).
What are the key properties of 4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid?
4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 349.33 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 1483724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).