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

C11H7F3N2O3S — CID 114450096

IUPAC4-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
SMILESCc1ccc(C(=O)O)c(Oc2nnc(C(F)(F)F)s2)c1
InChIInChI=1S/C11H7F3N2O3S/c1-5-2-3-6(8(17)18)7(4-5)19-10-16-15-9(20-10)11(12,13)14/h2-4H,1H3,(H,17,18)
InChIKeyWGGRWOYWKBHHMO-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.36
Rot. Bonds3

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

4-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid (PubChem CID 114450096) has the molecular formula C11H7F3N2O3S and a molecular weight of 304.25 g/mol. Its IUPAC name is 4-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
PubChem CID114450096
Molecular FormulaC11H7F3N2O3S
Molecular Weight304.25 g/mol
Exact Mass304.01
IUPAC Name4-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
SMILESCc1ccc(C(=O)O)c(Oc2nnc(C(F)(F)F)s2)c1
InChIInChI=1S/C11H7F3N2O3S/c1-5-2-3-6(8(17)18)7(4-5)19-10-16-15-9(20-10)11(12,13)14/h2-4H,1H3,(H,17,18)
InChIKeyWGGRWOYWKBHHMO-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

3-chloro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450098
4-methoxy-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450108
3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450092
2-[(4-chloro-1,3-thiazol-2-yl)oxy]-4-methylbenzoic acid
CID 83156055
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzoic acid
CID 65275406
4-methyl-2-pyrimidin-2-yloxybenzoic acid
CID 61395843
5-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid
CID 107305803
2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]benzoic acid
CID 65208222
2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid
CID 63513152
4-methyl-2-prop-2-enoxybenzoic acid
CID 23510388
2-(4-methoxyphenoxy)-4-methylbenzoic acid
CID 55107428
3-fluoro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
CID 114449793

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid?
The IUPAC name of 4-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid (CID 114450096) is 4-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid.
What is the SMILES notation for 4-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid?
The canonical SMILES for 4-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid is Cc1ccc(C(=O)O)c(Oc2nnc(C(F)(F)F)s2)c1.
What is the InChIKey of 4-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid?
The InChIKey is WGGRWOYWKBHHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3S/c1-5-2-3-6(8(17)18)7(4-5)19-10-16-15-9(20-10)11(12,13)14/h2-4H,1H3,(H,17,18).
What are the key properties of 4-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid?
4-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-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 4-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid is sourced from PubChem (CID 114450096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).