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

C18H12F3NO2S — CID 53353917

IUPAC4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2csc(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C18H12F3NO2S/c19-18(20,21)14-3-1-2-13(9-14)16-22-15(10-25-16)8-11-4-6-12(7-5-11)17(23)24/h1-7,9-10H,8H2,(H,23,24)
InChIKeyCLBKNBQBZVMYKT-UHFFFAOYSA-N
MW363.36 g/mol
LogP5.12
Rot. Bonds4

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

4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid (PubChem CID 53353917) has the molecular formula C18H12F3NO2S and a molecular weight of 363.36 g/mol. Its IUPAC name is 4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid
PubChem CID53353917
Molecular FormulaC18H12F3NO2S
Molecular Weight363.36 g/mol
Exact Mass363.05
IUPAC Name4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2csc(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C18H12F3NO2S/c19-18(20,21)14-3-1-2-13(9-14)16-22-15(10-25-16)8-11-4-6-12(7-5-11)17(23)24/h1-7,9-10H,8H2,(H,23,24)
InChIKeyCLBKNBQBZVMYKT-UHFFFAOYSA-N
XLogP5.12
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.36
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 7860078
N-[2-(methylamino)propyl]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 120831655
ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 12953395
N-[2-(methylamino)propyl]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 120831654
2-methyl-3-[methyl-[2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
CID 122111619
4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid
CID 66939291
2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetonitrile
CID 62929478
[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 71780646
4-[[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid
CID 29139384
1-[2-(aminomethyl)piperidin-1-yl]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanone
CID 119469802
4-[[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]methyl]benzoic acid
CID 141377215
N-methyl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 18152275

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid (CID 53353917) is 4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid is O=C(O)c1ccc(Cc2csc(-c3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid?
The InChIKey is CLBKNBQBZVMYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO2S/c19-18(20,21)14-3-1-2-13(9-14)16-22-15(10-25-16)8-11-4-6-12(7-5-11)17(23)24/h1-7,9-10H,8H2,(H,23,24).
What are the key properties of 4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid?
4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid has a molecular weight of 363.36 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid is sourced from PubChem (CID 53353917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).