2-[(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid

C13H9N3O3S — CID 63222572

IUPAC2-[(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(-c2ccc3ccccc3n2)no1
InChIInChI=1S/C13H9N3O3S/c17-11(18)7-20-13-15-12(16-19-13)10-6-5-8-3-1-2-4-9(8)14-10/h1-6H,7H2,(H,17,18)
InChIKeyKUOKVXHZGJCILI-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.46
Rot. Bonds4

About 2-[(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid

2-[(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid (PubChem CID 63222572) has the molecular formula C13H9N3O3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-[(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid
PubChem CID63222572
Molecular FormulaC13H9N3O3S
Molecular Weight287.30 g/mol
Exact Mass287.04
IUPAC Name2-[(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(-c2ccc3ccccc3n2)no1
InChIInChI=1S/C13H9N3O3S/c17-11(18)7-20-13-15-12(16-19-13)10-6-5-8-3-1-2-4-9(8)14-10/h1-6H,7H2,(H,17,18)
InChIKeyKUOKVXHZGJCILI-UHFFFAOYSA-N
XLogP2.46
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid (CID 63222572) is 2-[(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid is O=C(O)CSc1nc(-c2ccc3ccccc3n2)no1.
What is the InChIKey of 2-[(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid?
The InChIKey is KUOKVXHZGJCILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S/c17-11(18)7-20-13-15-12(16-19-13)10-6-5-8-3-1-2-4-9(8)14-10/h1-6H,7H2,(H,17,18).
What are the key properties of 2-[(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid?
2-[(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid has a molecular weight of 287.30 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid is sourced from PubChem (CID 63222572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).