2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone

C18H16N2O4S — CID 1164106

IUPAC2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)c3ccccc3)o2)cc1OC
InChIInChI=1S/C18H16N2O4S/c1-22-15-9-8-13(10-16(15)23-2)17-19-20-18(24-17)25-11-14(21)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyBERHKQXSUUWOTK-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.73
Rot. Bonds7

About 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone

2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone (PubChem CID 1164106) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
PubChem CID1164106
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)c3ccccc3)o2)cc1OC
InChIInChI=1S/C18H16N2O4S/c1-22-15-9-8-13(10-16(15)23-2)17-19-20-18(24-17)25-11-14(21)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyBERHKQXSUUWOTK-UHFFFAOYSA-N
XLogP3.73
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7277473
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone
CID 1139697
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 865831
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 9362151
1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1074049
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 4800558
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 828968
1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 6477302
1-(2-methoxyphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 2340789
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7548777
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 4015383
2-(3,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656547

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone (CID 1164106) is 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone is COc1ccc(-c2nnc(SCC(=O)c3ccccc3)o2)cc1OC.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The InChIKey is BERHKQXSUUWOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-22-15-9-8-13(10-16(15)23-2)17-19-20-18(24-17)25-11-14(21)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone has a molecular weight of 356.40 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 1164106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).