methyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate

C11H7F3N2O3S — CID 107305810

IUPACmethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C11H7F3N2O3S/c1-18-8(17)6-2-4-7(5-3-6)19-10-15-9(16-20-10)11(12,13)14/h2-5H,1H3
InChIKeySXWSPANWKUOUCO-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.14
Rot. Bonds3

About methyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate

methyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate (PubChem CID 107305810) has the molecular formula C11H7F3N2O3S and a molecular weight of 304.25 g/mol. Its IUPAC name is methyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate
PubChem CID107305810
Molecular FormulaC11H7F3N2O3S
Molecular Weight304.25 g/mol
Exact Mass304.01
IUPAC Namemethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C11H7F3N2O3S/c1-18-8(17)6-2-4-7(5-3-6)19-10-15-9(16-20-10)11(12,13)14/h2-5H,1H3
InChIKeySXWSPANWKUOUCO-UHFFFAOYSA-N
XLogP3.14
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]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 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate (CID 107305810) is methyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate is COC(=O)c1ccc(Oc2nc(C(F)(F)F)ns2)cc1.
What is the InChIKey of methyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate?
The InChIKey is SXWSPANWKUOUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3S/c1-18-8(17)6-2-4-7(5-3-6)19-10-15-9(16-20-10)11(12,13)14/h2-5H,1H3.
What are the key properties of methyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate?
methyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate has a molecular weight of 304.25 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate is sourced from PubChem (CID 107305810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).