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

C11H7F3N2O3S — CID 107305803

IUPAC5-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid
SMILESCc1ccc(Oc2nc(C(F)(F)F)ns2)c(C(=O)O)c1
InChIInChI=1S/C11H7F3N2O3S/c1-5-2-3-7(6(4-5)8(17)18)19-10-15-9(16-20-10)11(12,13)14/h2-4H,1H3,(H,17,18)
InChIKeyOPYMOXABRZSRSJ-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.36
Rot. Bonds3

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

5-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid (PubChem CID 107305803) has the molecular formula C11H7F3N2O3S and a molecular weight of 304.25 g/mol. Its IUPAC name is 5-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid
PubChem CID107305803
Molecular FormulaC11H7F3N2O3S
Molecular Weight304.25 g/mol
Exact Mass304.01
IUPAC Name5-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid
SMILESCc1ccc(Oc2nc(C(F)(F)F)ns2)c(C(=O)O)c1
InChIInChI=1S/C11H7F3N2O3S/c1-5-2-3-7(6(4-5)8(17)18)19-10-15-9(16-20-10)11(12,13)14/h2-4H,1H3,(H,17,18)
InChIKeyOPYMOXABRZSRSJ-UHFFFAOYSA-N
XLogP3.36
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]-5-methylbenzoic acid
CID 65274789
3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid
CID 107305796
5-(5-bromo-2-methylphenoxy)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107304603
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzoic acid
CID 65275406
5-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
CID 65273212
2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid
CID 107016611
2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid
CID 61396339
2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chlorobenzoic acid
CID 65274956
4-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450096
2-(3,5-dimethylphenoxy)-5-methylbenzoic acid
CID 55192437
4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxybenzoic acid
CID 65275348
2-(4-fluorophenoxy)-5-methylbenzoic acid
CID 22767862

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid?
The IUPAC name of 5-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid (CID 107305803) is 5-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid.
What is the SMILES notation for 5-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid?
The canonical SMILES for 5-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid is Cc1ccc(Oc2nc(C(F)(F)F)ns2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid?
The InChIKey is OPYMOXABRZSRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3S/c1-5-2-3-7(6(4-5)8(17)18)19-10-15-9(16-20-10)11(12,13)14/h2-4H,1H3,(H,17,18).
What are the key properties of 5-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid?
5-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid has a molecular weight of 304.25 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid is sourced from PubChem (CID 107305803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).