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

C25H18F3NO3S — CID 162757111

IUPAC2-hydroxy-4-[3-[4-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(Cc2ccccc2C(F)(F)F)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C25H18F3NO3S/c1-14-23(33-22(29-14)13-17-5-2-3-8-20(17)25(26,27)28)18-7-4-6-15(11-18)16-9-10-19(24(31)32)21(30)12-16/h2-12,30H,13H2,1H3,(H,31,32)
InChIKeyYXSLASMYQZNMJE-UHFFFAOYSA-N
MW469.48 g/mol
LogP6.80
Rot. Bonds5

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

2-hydroxy-4-[3-[4-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid (PubChem CID 162757111) 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-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[3-[4-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
PubChem CID162757111
Molecular FormulaC25H18F3NO3S
Molecular Weight469.48 g/mol
Exact Mass469.10
IUPAC Name2-hydroxy-4-[3-[4-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(Cc2ccccc2C(F)(F)F)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C25H18F3NO3S/c1-14-23(33-22(29-14)13-17-5-2-3-8-20(17)25(26,27)28)18-7-4-6-15(11-18)16-9-10-19(24(31)32)21(30)12-16/h2-12,30H,13H2,1H3,(H,31,32)
InChIKeyYXSLASMYQZNMJE-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

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

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Related Compounds

US20230348450, Example 259
CID 162757046
US20230348450, Example 162
CID 162757070
US20230348450, Example 254
CID 162757098
US20230348450, Example 99
CID 162757141
US20230348450, Example 105
CID 162757207
US20230348450, Example 312
CID 162757128
US20230348450, Example 292
CID 162757217
US20230348450, Example 104
CID 162757295
US20230348450, Example 317
CID 162757311
US20230348450, Example 81
CID 162757052
US20230348450, Example 276
CID 162757072
US20230348450, Example 103
CID 162757088

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[3-[4-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[3-[4-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid (CID 162757111) is 2-hydroxy-4-[3-[4-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[3-[4-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[3-[4-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid is Cc1nc(Cc2ccccc2C(F)(F)F)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 2-hydroxy-4-[3-[4-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The InChIKey is YXSLASMYQZNMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO3S/c1-14-23(33-22(29-14)13-17-5-2-3-8-20(17)25(26,27)28)18-7-4-6-15(11-18)16-9-10-19(24(31)32)21(30)12-16/h2-12,30H,13H2,1H3,(H,31,32).
What are the key properties of 2-hydroxy-4-[3-[4-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
2-hydroxy-4-[3-[4-methyl-2-[[2-(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-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 162757111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).