methyl 3-(4-hydroxy-4-methyl-5H-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate

C13H12F3NO3S — CID 118392372

IUPACmethyl 3-(4-hydroxy-4-methyl-5H-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(C2=NC(C)(O)CS2)c1
InChIInChI=1S/C13H12F3NO3S/c1-12(19)6-21-10(17-12)8-5-7(11(18)20-2)3-4-9(8)13(14,15)16/h3-5,19H,6H2,1-2H3
InChIKeyXYGYPDPZXJSFNU-UHFFFAOYSA-N
MW319.30 g/mol
LogP2.69
Rot. Bonds2

About methyl 3-(4-hydroxy-4-methyl-5H-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate

methyl 3-(4-hydroxy-4-methyl-5H-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate (PubChem CID 118392372) has the molecular formula C13H12F3NO3S and a molecular weight of 319.30 g/mol. Its IUPAC name is methyl 3-(4-hydroxy-4-methyl-5H-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxy-4-methyl-5H-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate
PubChem CID118392372
Molecular FormulaC13H12F3NO3S
Molecular Weight319.30 g/mol
Exact Mass319.05
IUPAC Namemethyl 3-(4-hydroxy-4-methyl-5H-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(C2=NC(C)(O)CS2)c1
InChIInChI=1S/C13H12F3NO3S/c1-12(19)6-21-10(17-12)8-5-7(11(18)20-2)3-4-9(8)13(14,15)16/h3-5,19H,6H2,1-2H3
InChIKeyXYGYPDPZXJSFNU-UHFFFAOYSA-N
XLogP2.69
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(4-hydroxy-4-methyl-5H-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate 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 methyl 3-(4-hydroxy-4-methyl-5H-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-(4-hydroxy-4-methyl-5H-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate (CID 118392372) is methyl 3-(4-hydroxy-4-methyl-5H-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-(4-hydroxy-4-methyl-5H-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-(4-hydroxy-4-methyl-5H-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)c(C2=NC(C)(O)CS2)c1.
What is the InChIKey of methyl 3-(4-hydroxy-4-methyl-5H-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate?
The InChIKey is XYGYPDPZXJSFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3S/c1-12(19)6-21-10(17-12)8-5-7(11(18)20-2)3-4-9(8)13(14,15)16/h3-5,19H,6H2,1-2H3.
What are the key properties of methyl 3-(4-hydroxy-4-methyl-5H-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate?
methyl 3-(4-hydroxy-4-methyl-5H-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate has a molecular weight of 319.30 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxy-4-methyl-5H-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 118392372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).