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

C11H7F3N2O3S — CID 114450092

IUPAC3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
SMILESCc1cccc(C(=O)O)c1Oc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H7F3N2O3S/c1-5-3-2-4-6(8(17)18)7(5)19-10-16-15-9(20-10)11(12,13)14/h2-4H,1H3,(H,17,18)
InChIKeyOMCNRQBZHYRFSM-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.36
Rot. Bonds3

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

3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid (PubChem CID 114450092) has the molecular formula C11H7F3N2O3S and a molecular weight of 304.25 g/mol. Its IUPAC name is 3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
PubChem CID114450092
Molecular FormulaC11H7F3N2O3S
Molecular Weight304.25 g/mol
Exact Mass304.01
IUPAC Name3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
SMILESCc1cccc(C(=O)O)c1Oc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H7F3N2O3S/c1-5-3-2-4-6(8(17)18)7(5)19-10-16-15-9(20-10)11(12,13)14/h2-4H,1H3,(H,17,18)
InChIKeyOMCNRQBZHYRFSM-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-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid
CID 107305796
4-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450096
3-methyl-2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 61395439
4-methoxy-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450108
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
CID 175079027
CID 175079027
3-chloro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450098
3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492457
2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]benzoic acid
CID 65208222
2-(4-acetylphenoxy)-3-methylbenzoic acid
CID 61395933
2-[4-(carboxymethyl)phenoxy]-3-methylbenzoic acid
CID 152525189
3-(2-chloro-6-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid
CID 167198317

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid?
The IUPAC name of 3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid (CID 114450092) is 3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid.
What is the SMILES notation for 3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid?
The canonical SMILES for 3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid is Cc1cccc(C(=O)O)c1Oc1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid?
The InChIKey is OMCNRQBZHYRFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3S/c1-5-3-2-4-6(8(17)18)7(5)19-10-16-15-9(20-10)11(12,13)14/h2-4H,1H3,(H,17,18).
What are the key properties of 3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid?
3-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 3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid is sourced from PubChem (CID 114450092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).