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

C18H12F3NO3S — CID 66939544

IUPAC4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C(O)c2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1
InChIInChI=1S/C18H12F3NO3S/c19-18(20,21)13-3-1-2-12(8-13)14-9-26-16(22-14)15(23)10-4-6-11(7-5-10)17(24)25/h1-9,15,23H,(H,24,25)
InChIKeyGCHCYRUULBEEBZ-UHFFFAOYSA-N
MW379.36 g/mol
LogP4.61
Rot. Bonds4

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

4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid (PubChem CID 66939544) has the molecular formula C18H12F3NO3S and a molecular weight of 379.36 g/mol. Its IUPAC name is 4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid
PubChem CID66939544
Molecular FormulaC18H12F3NO3S
Molecular Weight379.36 g/mol
Exact Mass379.05
IUPAC Name4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C(O)c2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1
InChIInChI=1S/C18H12F3NO3S/c19-18(20,21)13-3-1-2-12(8-13)14-9-26-16(22-14)15(23)10-4-6-11(7-5-10)17(24)25/h1-9,15,23H,(H,24,25)
InChIKeyGCHCYRUULBEEBZ-UHFFFAOYSA-N
XLogP4.61
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid (CID 66939544) is 4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid is O=C(O)c1ccc(C(O)c2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1.
What is the InChIKey of 4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid?
The InChIKey is GCHCYRUULBEEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO3S/c19-18(20,21)13-3-1-2-12(8-13)14-9-26-16(22-14)15(23)10-4-6-11(7-5-10)17(24)25/h1-9,15,23H,(H,24,25).
What are the key properties of 4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid?
4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid has a molecular weight of 379.36 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 66939544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).