3-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid

C12H12N2O3S — CID 82830818

IUPAC3-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid
SMILESCCc1nsc(Oc2cccc(C(=O)O)c2C)n1
InChIInChI=1S/C12H12N2O3S/c1-3-10-13-12(18-14-10)17-9-6-4-5-8(7(9)2)11(15)16/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyFVFXXKZECULEQG-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.90
Rot. Bonds4

About 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid

3-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid (PubChem CID 82830818) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid
PubChem CID82830818
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid
SMILESCCc1nsc(Oc2cccc(C(=O)O)c2C)n1
InChIInChI=1S/C12H12N2O3S/c1-3-10-13-12(18-14-10)17-9-6-4-5-8(7(9)2)11(15)16/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyFVFXXKZECULEQG-UHFFFAOYSA-N
XLogP2.90
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid
CID 82830819
2-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]-5-methylbenzoic acid
CID 65274789
4-fluoro-2-[(3-propyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
CID 107016499
3-(3,6-dimethylpyrazin-2-yl)oxy-2-methylbenzoic acid
CID 82831120
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-2-methylbenzoic acid
CID 82827217
3-acetyloxy-2-methylbenzoic acid;hydrochloride
CID 172770028
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
CID 65274619
3-butan-2-yloxy-2-methylbenzoic acid
CID 69219357
3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid
CID 107305796
3-acetyloxy-2-methylbenzoic acid
CID 3798557
3-hexoxy-2-methylbenzoic acid
CID 82826739
2-methyl-3-[(4-methyl-2-pyridinyl)oxy]benzoic acid
CID 82830521

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid?
The IUPAC name of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid (CID 82830818) is 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid?
The canonical SMILES for 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid is CCc1nsc(Oc2cccc(C(=O)O)c2C)n1.
What is the InChIKey of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid?
The InChIKey is FVFXXKZECULEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-3-10-13-12(18-14-10)17-9-6-4-5-8(7(9)2)11(15)16/h4-6H,3H2,1-2H3,(H,15,16).
What are the key properties of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid?
3-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid has a molecular weight of 264.31 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid is sourced from PubChem (CID 82830818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).