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

C25H18F3NO4S — CID 23122311

IUPAC3-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]benzoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccccc1Oc1cccc(C(=O)O)c1
InChIInChI=1S/C25H18F3NO4S/c1-15-22(34-23(29-15)16-9-11-18(12-10-16)25(26,27)28)14-32-20-7-2-3-8-21(20)33-19-6-4-5-17(13-19)24(30)31/h2-13H,14H2,1H3,(H,30,31)
InChIKeyMNHHONSVDLVRHF-UHFFFAOYSA-N
MW485.48 g/mol
LogP7.21
Rot. Bonds7

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

3-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]benzoic acid (PubChem CID 23122311) has the molecular formula C25H18F3NO4S and a molecular weight of 485.48 g/mol. Its IUPAC name is 3-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]benzoic acid
PubChem CID23122311
Molecular FormulaC25H18F3NO4S
Molecular Weight485.48 g/mol
Exact Mass485.09
IUPAC Name3-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]benzoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccccc1Oc1cccc(C(=O)O)c1
InChIInChI=1S/C25H18F3NO4S/c1-15-22(34-23(29-15)16-9-11-18(12-10-16)25(26,27)28)14-32-20-7-2-3-8-21(20)33-19-6-4-5-17(13-19)24(30)31/h2-13H,14H2,1H3,(H,30,31)
InChIKeyMNHHONSVDLVRHF-UHFFFAOYSA-N
XLogP7.21
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]benzoic acid?
The IUPAC name of 3-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]benzoic acid (CID 23122311) is 3-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]benzoic acid.
What is the SMILES notation for 3-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]benzoic acid?
The canonical SMILES for 3-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]benzoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccccc1Oc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]benzoic acid?
The InChIKey is MNHHONSVDLVRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO4S/c1-15-22(34-23(29-15)16-9-11-18(12-10-16)25(26,27)28)14-32-20-7-2-3-8-21(20)33-19-6-4-5-17(13-19)24(30)31/h2-13H,14H2,1H3,(H,30,31).
What are the key properties of 3-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]benzoic acid?
3-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]benzoic acid has a molecular weight of 485.48 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]benzoic acid is sourced from PubChem (CID 23122311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).