5-quinolin-2-yl-3H-1,3,4-oxadiazole-2-thione

C11H7N3OS — CID 2029348

IUPAC5-quinolin-2-yl-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccc3ccccc3n2)o1
InChIInChI=1S/C11H7N3OS/c16-11-14-13-10(15-11)9-6-5-7-3-1-2-4-8(7)12-9/h1-6H,(H,14,16)
InChIKeySZMKYZQJVSWESI-UHFFFAOYSA-N
MW229.26 g/mol
LogP2.95
Rot. Bonds1

About 5-quinolin-2-yl-3H-1,3,4-oxadiazole-2-thione

5-quinolin-2-yl-3H-1,3,4-oxadiazole-2-thione (PubChem CID 2029348) has the molecular formula C11H7N3OS and a molecular weight of 229.26 g/mol. Its IUPAC name is 5-quinolin-2-yl-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-quinolin-2-yl-3H-1,3,4-oxadiazole-2-thione
PubChem CID2029348
Molecular FormulaC11H7N3OS
Molecular Weight229.26 g/mol
Exact Mass229.03
IUPAC Name5-quinolin-2-yl-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccc3ccccc3n2)o1
InChIInChI=1S/C11H7N3OS/c16-11-14-13-10(15-11)9-6-5-7-3-1-2-4-8(7)12-9/h1-6H,(H,14,16)
InChIKeySZMKYZQJVSWESI-UHFFFAOYSA-N
XLogP2.95
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-quinolin-2-yl-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-quinolin-2-yl-3H-1,3,4-oxadiazole-2-thione (CID 2029348) is 5-quinolin-2-yl-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-quinolin-2-yl-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-quinolin-2-yl-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(-c2ccc3ccccc3n2)o1.
What is the InChIKey of 5-quinolin-2-yl-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is SZMKYZQJVSWESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3OS/c16-11-14-13-10(15-11)9-6-5-7-3-1-2-4-8(7)12-9/h1-6H,(H,14,16).
What are the key properties of 5-quinolin-2-yl-3H-1,3,4-oxadiazole-2-thione?
5-quinolin-2-yl-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 229.26 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-quinolin-2-yl-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2029348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).