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

C13H14N2O3S — CID 107672723

IUPAC3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1nc(C(C)C)ns1
InChIInChI=1S/C13H14N2O3S/c1-7(2)11-14-13(19-15-11)18-10-5-4-9(12(16)17)6-8(10)3/h4-7H,1-3H3,(H,16,17)
InChIKeyJPZNMPQIDUSREH-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.46
Rot. Bonds4

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

3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid (PubChem CID 107672723) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
PubChem CID107672723
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1nc(C(C)C)ns1
InChIInChI=1S/C13H14N2O3S/c1-7(2)11-14-13(19-15-11)18-10-5-4-9(12(16)17)6-8(10)3/h4-7H,1-3H3,(H,16,17)
InChIKeyJPZNMPQIDUSREH-UHFFFAOYSA-N
XLogP3.46
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid?
The IUPAC name of 3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid (CID 107672723) is 3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid?
The canonical SMILES for 3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid is Cc1cc(C(=O)O)ccc1Oc1nc(C(C)C)ns1.
What is the InChIKey of 3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid?
The InChIKey is JPZNMPQIDUSREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-7(2)11-14-13(19-15-11)18-10-5-4-9(12(16)17)6-8(10)3/h4-7H,1-3H3,(H,16,17).
What are the key properties of 3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid?
3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid has a molecular weight of 278.33 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid is sourced from PubChem (CID 107672723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).