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

C25H18F3NO3S — CID 162757311

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-hydroxy-4-[3-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(Cc2cccc(C(F)(F)F)c2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C25H18F3NO3S/c1-14-23(33-22(29-14)11-15-4-2-7-19(10-15)25(26,27)28)18-6-3-5-16(12-18)17-8-9-20(24(31)32)21(30)13-17/h2-10,12-13,30H,11H2,1H3,(H,31,32)
InChIKeyAJHXXLSXSJUFJS-UHFFFAOYSA-N
MW469.48 g/mol
LogP6.80
Rot. Bonds5

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

2-hydroxy-4-[3-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid (PubChem CID 162757311) has the molecular formula C25H18F3NO3S and a molecular weight of 469.48 g/mol. Its IUPAC name is 2-hydroxy-4-[3-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[3-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
PubChem CID162757311
Molecular FormulaC25H18F3NO3S
Molecular Weight469.48 g/mol
Exact Mass469.10
IUPAC Name2-hydroxy-4-[3-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(Cc2cccc(C(F)(F)F)c2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C25H18F3NO3S/c1-14-23(33-22(29-14)11-15-4-2-7-19(10-15)25(26,27)28)18-6-3-5-16(12-18)17-8-9-20(24(31)32)21(30)13-17/h2-10,12-13,30H,11H2,1H3,(H,31,32)
InChIKeyAJHXXLSXSJUFJS-UHFFFAOYSA-N
XLogP6.80
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.48
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[3-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[3-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid (CID 162757311) is 2-hydroxy-4-[3-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[3-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[3-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid is Cc1nc(Cc2cccc(C(F)(F)F)c2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 2-hydroxy-4-[3-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The InChIKey is AJHXXLSXSJUFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO3S/c1-14-23(33-22(29-14)11-15-4-2-7-19(10-15)25(26,27)28)18-6-3-5-16(12-18)17-8-9-20(24(31)32)21(30)13-17/h2-10,12-13,30H,11H2,1H3,(H,31,32).
What are the key properties of 2-hydroxy-4-[3-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
2-hydroxy-4-[3-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid has a molecular weight of 469.48 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[3-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 162757311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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