3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one

C13H12N4O2S — CID 106420110

IUPAC3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1nc(CCn2c(=S)[nH]c3ccccc3c2=O)no1
InChIInChI=1S/C13H12N4O2S/c1-8-14-11(16-19-8)6-7-17-12(18)9-4-2-3-5-10(9)15-13(17)20/h2-5H,6-7H2,1H3,(H,15,20)
InChIKeyPOWJQDFOWFFBJD-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.99
Rot. Bonds3

About 3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 106420110) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID106420110
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1nc(CCn2c(=S)[nH]c3ccccc3c2=O)no1
InChIInChI=1S/C13H12N4O2S/c1-8-14-11(16-19-8)6-7-17-12(18)9-4-2-3-5-10(9)15-13(17)20/h2-5H,6-7H2,1H3,(H,15,20)
InChIKeyPOWJQDFOWFFBJD-UHFFFAOYSA-N
XLogP1.99
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 106406613
4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419426
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 106405394
5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419382
6-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106419422
3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 60904360
5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419428
3-[2-(2-chlorophenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 804985
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685
3-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17271636
3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106419408
3-[(4-methylmorpholin-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 79071254

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 106420110) is 3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is Cc1nc(CCn2c(=S)[nH]c3ccccc3c2=O)no1.
What is the InChIKey of 3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is POWJQDFOWFFBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-8-14-11(16-19-8)6-7-17-12(18)9-4-2-3-5-10(9)15-13(17)20/h2-5H,6-7H2,1H3,(H,15,20).
What are the key properties of 3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 288.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 106420110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).