2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid

C12H9FN2O3S — CID 107016531

IUPAC2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1Oc1nc(C2CC2)ns1
InChIInChI=1S/C12H9FN2O3S/c13-7-3-4-8(11(16)17)9(5-7)18-12-14-10(15-19-12)6-1-2-6/h3-6H,1-2H2,(H,16,17)
InChIKeySHTKGJDJISYHGK-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.05
Rot. Bonds4

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

2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid (PubChem CID 107016531) has the molecular formula C12H9FN2O3S and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid
PubChem CID107016531
Molecular FormulaC12H9FN2O3S
Molecular Weight280.28 g/mol
Exact Mass280.03
IUPAC Name2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1Oc1nc(C2CC2)ns1
InChIInChI=1S/C12H9FN2O3S/c13-7-3-4-8(11(16)17)9(5-7)18-12-14-10(15-19-12)6-1-2-6/h3-6H,1-2H2,(H,16,17)
InChIKeySHTKGJDJISYHGK-UHFFFAOYSA-N
XLogP3.05
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid?
The IUPAC name of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid (CID 107016531) is 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid is O=C(O)c1ccc(F)cc1Oc1nc(C2CC2)ns1.
What is the InChIKey of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid?
The InChIKey is SHTKGJDJISYHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3S/c13-7-3-4-8(11(16)17)9(5-7)18-12-14-10(15-19-12)6-1-2-6/h3-6H,1-2H2,(H,16,17).
What are the key properties of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid?
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid has a molecular weight of 280.28 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid is sourced from PubChem (CID 107016531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).