1-(3,4-dihydroxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C17H14N2O4S — CID 7417980

IUPAC1-(3,4-dihydroxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccccc1-c1nnc(SCC(=O)c2ccc(O)c(O)c2)o1
InChIInChI=1S/C17H14N2O4S/c1-10-4-2-3-5-12(10)16-18-19-17(23-16)24-9-15(22)11-6-7-13(20)14(21)8-11/h2-8,20-21H,9H2,1H3
InChIKeyHVXOASOEJYNREI-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.43
Rot. Bonds5

About 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(3,4-dihydroxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 7417980) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID7417980
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccccc1-c1nnc(SCC(=O)c2ccc(O)c(O)c2)o1
InChIInChI=1S/C17H14N2O4S/c1-10-4-2-3-5-12(10)16-18-19-17(23-16)24-9-15(22)11-6-7-13(20)14(21)8-11/h2-8,20-21H,9H2,1H3
InChIKeyHVXOASOEJYNREI-UHFFFAOYSA-N
XLogP3.43
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 7907080
1-[4-[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 55404466
2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 7443903
4-tert-butyl-N-[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]benzamide
CID 7683145
1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7533606
N-methyl-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 7683159
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 7417948
4-fluoro-N'-[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]benzohydrazide
CID 84603540
N-[(2R)-3-methylbutan-2-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7417875
N-(3-methylphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 645555
1-(4-tert-butylphenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3652635
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 828968

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 7417980) is 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1ccccc1-c1nnc(SCC(=O)c2ccc(O)c(O)c2)o1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is HVXOASOEJYNREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-10-4-2-3-5-12(10)16-18-19-17(23-16)24-9-15(22)11-6-7-13(20)14(21)8-11/h2-8,20-21H,9H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 342.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 7417980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).