2-[[4-[2-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-thiazole-4-carboxylic acid

C18H12F3NO4S — CID 11646888

IUPAC2-[[4-[2-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(COc2ccc(-c3ccccc3OC(F)(F)F)cc2)n1
InChIInChI=1S/C18H12F3NO4S/c19-18(20,21)26-15-4-2-1-3-13(15)11-5-7-12(8-6-11)25-9-16-22-14(10-27-16)17(23)24/h1-8,10H,9H2,(H,23,24)
InChIKeyNUJSETRNXSSYDS-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.99
Rot. Bonds6

About 2-[[4-[2-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-thiazole-4-carboxylic acid

2-[[4-[2-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 11646888) has the molecular formula C18H12F3NO4S and a molecular weight of 395.36 g/mol. Its IUPAC name is 2-[[4-[2-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID11646888
Molecular FormulaC18H12F3NO4S
Molecular Weight395.36 g/mol
Exact Mass395.04
IUPAC Name2-[[4-[2-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(COc2ccc(-c3ccccc3OC(F)(F)F)cc2)n1
InChIInChI=1S/C18H12F3NO4S/c19-18(20,21)26-15-4-2-1-3-13(15)11-5-7-12(8-6-11)25-9-16-22-14(10-27-16)17(23)24/h1-8,10H,9H2,(H,23,24)
InChIKeyNUJSETRNXSSYDS-UHFFFAOYSA-N
XLogP4.99
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[2-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-thiazole-4-carboxylic 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 2-[[4-[2-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[4-[2-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-thiazole-4-carboxylic acid (CID 11646888) is 2-[[4-[2-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-[2-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(COc2ccc(-c3ccccc3OC(F)(F)F)cc2)n1.
What is the InChIKey of 2-[[4-[2-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NUJSETRNXSSYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO4S/c19-18(20,21)26-15-4-2-1-3-13(15)11-5-7-12(8-6-11)25-9-16-22-14(10-27-16)17(23)24/h1-8,10H,9H2,(H,23,24).
What are the key properties of 2-[[4-[2-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[4-[2-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 395.36 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 11646888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).