4-[[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid

C18H12F3NO2S — CID 66939658

IUPAC4-[[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2ncc(-c3cccc(C(F)(F)F)c3)s2)cc1
InChIInChI=1S/C18H12F3NO2S/c19-18(20,21)14-3-1-2-13(9-14)15-10-22-16(25-15)8-11-4-6-12(7-5-11)17(23)24/h1-7,9-10H,8H2,(H,23,24)
InChIKeyUGZSXZDHIDTIPJ-UHFFFAOYSA-N
MW363.36 g/mol
LogP5.12
Rot. Bonds4

About 4-[[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid

4-[[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid (PubChem CID 66939658) has the molecular formula C18H12F3NO2S and a molecular weight of 363.36 g/mol. Its IUPAC name is 4-[[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid
PubChem CID66939658
Molecular FormulaC18H12F3NO2S
Molecular Weight363.36 g/mol
Exact Mass363.05
IUPAC Name4-[[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2ncc(-c3cccc(C(F)(F)F)c3)s2)cc1
InChIInChI=1S/C18H12F3NO2S/c19-18(20,21)14-3-1-2-13(9-14)15-10-22-16(25-15)8-11-4-6-12(7-5-11)17(23)24/h1-7,9-10H,8H2,(H,23,24)
InChIKeyUGZSXZDHIDTIPJ-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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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid (CID 66939658) is 4-[[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid is O=C(O)c1ccc(Cc2ncc(-c3cccc(C(F)(F)F)c3)s2)cc1.
What is the InChIKey of 4-[[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid?
The InChIKey is UGZSXZDHIDTIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO2S/c19-18(20,21)14-3-1-2-13(9-14)15-10-22-16(25-15)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-[[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid?
4-[[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-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-[[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 66939658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).