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

C13H12N2O3S — CID 107672607

IUPAC4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid
SMILESCc1cc(Oc2nc(C3CC3)ns2)ccc1C(=O)O
InChIInChI=1S/C13H12N2O3S/c1-7-6-9(4-5-10(7)12(16)17)18-13-14-11(15-19-13)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,16,17)
InChIKeyLLBIJYNPODQCIB-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.21
Rot. Bonds4

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

4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid (PubChem CID 107672607) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid
PubChem CID107672607
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid
SMILESCc1cc(Oc2nc(C3CC3)ns2)ccc1C(=O)O
InChIInChI=1S/C13H12N2O3S/c1-7-6-9(4-5-10(7)12(16)17)18-13-14-11(15-19-13)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,16,17)
InChIKeyLLBIJYNPODQCIB-UHFFFAOYSA-N
XLogP3.21
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid?
The IUPAC name of 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid (CID 107672607) is 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid?
The canonical SMILES for 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid is Cc1cc(Oc2nc(C3CC3)ns2)ccc1C(=O)O.
What is the InChIKey of 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid?
The InChIKey is LLBIJYNPODQCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-7-6-9(4-5-10(7)12(16)17)18-13-14-11(15-19-13)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,16,17).
What are the key properties of 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid?
4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid has a molecular weight of 276.32 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid is sourced from PubChem (CID 107672607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).