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

C11H7F3N2O4S — CID 114450108

IUPAC4-methoxy-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1Oc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H7F3N2O4S/c1-19-6-3-2-5(8(17)18)4-7(6)20-10-16-15-9(21-10)11(12,13)14/h2-4H,1H3,(H,17,18)
InChIKeyHZSAOKQICTYMOF-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.06
Rot. Bonds4

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

4-methoxy-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid (PubChem CID 114450108) has the molecular formula C11H7F3N2O4S and a molecular weight of 320.25 g/mol. Its IUPAC name is 4-methoxy-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
PubChem CID114450108
Molecular FormulaC11H7F3N2O4S
Molecular Weight320.25 g/mol
Exact Mass320.01
IUPAC Name4-methoxy-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1Oc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H7F3N2O4S/c1-19-6-3-2-5(8(17)18)4-7(6)20-10-16-15-9(21-10)11(12,13)14/h2-4H,1H3,(H,17,18)
InChIKeyHZSAOKQICTYMOF-UHFFFAOYSA-N
XLogP3.06
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450098
4-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450096
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22707049
3-[(4-bromo-1,3-thiazol-2-yl)oxy]-4-methoxybenzoic acid
CID 79732438
3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]benzoic acid
CID 107672815
3,4-dimethoxy-N-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 91831542
3-(4,6-dimethylpyrimidin-2-yl)oxy-4-methoxybenzoic acid
CID 79732948
3-fluoro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
CID 114449793
4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxybenzoic acid
CID 65275348
4-methoxy-3-pyrazin-2-yloxybenzoic acid
CID 79732439
3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450092

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid?
The IUPAC name of 4-methoxy-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid (CID 114450108) is 4-methoxy-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid?
The canonical SMILES for 4-methoxy-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid is COc1ccc(C(=O)O)cc1Oc1nnc(C(F)(F)F)s1.
What is the InChIKey of 4-methoxy-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid?
The InChIKey is HZSAOKQICTYMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O4S/c1-19-6-3-2-5(8(17)18)4-7(6)20-10-16-15-9(21-10)11(12,13)14/h2-4H,1H3,(H,17,18).
What are the key properties of 4-methoxy-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid?
4-methoxy-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid has a molecular weight of 320.25 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid is sourced from PubChem (CID 114450108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).