4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-quinolin-2-one

C18H13N3O2S — CID 712681

IUPAC4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-quinolin-2-one
SMILESO=c1cc(CSc2nnc(-c3ccccc3)o2)c2ccccc2[nH]1
InChIInChI=1S/C18H13N3O2S/c22-16-10-13(14-8-4-5-9-15(14)19-16)11-24-18-21-20-17(23-18)12-6-2-1-3-7-12/h1-10H,11H2,(H,19,22)
InChIKeyPGPFHYBBHHMMCD-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.87
Rot. Bonds4

About 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-quinolin-2-one

4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-quinolin-2-one (PubChem CID 712681) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-quinolin-2-one
PubChem CID712681
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-quinolin-2-one
SMILESO=c1cc(CSc2nnc(-c3ccccc3)o2)c2ccccc2[nH]1
InChIInChI=1S/C18H13N3O2S/c22-16-10-13(14-8-4-5-9-15(14)19-16)11-24-18-21-20-17(23-18)12-6-2-1-3-7-12/h1-10H,11H2,(H,19,22)
InChIKeyPGPFHYBBHHMMCD-UHFFFAOYSA-N
XLogP3.87
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-quinolin-2-one?
The IUPAC name of 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-quinolin-2-one (CID 712681) is 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-quinolin-2-one?
The canonical SMILES for 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-quinolin-2-one is O=c1cc(CSc2nnc(-c3ccccc3)o2)c2ccccc2[nH]1.
What is the InChIKey of 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-quinolin-2-one?
The InChIKey is PGPFHYBBHHMMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c22-16-10-13(14-8-4-5-9-15(14)19-16)11-24-18-21-20-17(23-18)12-6-2-1-3-7-12/h1-10H,11H2,(H,19,22).
What are the key properties of 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-quinolin-2-one?
4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-quinolin-2-one has a molecular weight of 335.39 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 712681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).