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

C18H16N2O4S — CID 1261020

IUPAC2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESCOc1cc(OC)cc(-c2nnc(SCC(=O)c3ccccc3)o2)c1
InChIInChI=1S/C18H16N2O4S/c1-22-14-8-13(9-15(10-14)23-2)17-19-20-18(24-17)25-11-16(21)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyPJTNIPURKPPBDH-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.73
Rot. Bonds7

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

2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone (PubChem CID 1261020) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
PubChem CID1261020
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESCOc1cc(OC)cc(-c2nnc(SCC(=O)c3ccccc3)o2)c1
InChIInChI=1S/C18H16N2O4S/c1-22-14-8-13(9-15(10-14)23-2)17-19-20-18(24-17)25-11-16(21)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyPJTNIPURKPPBDH-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

2-(3-Methoxyphenyl)-5-phenyl-1,3,4-oxadiazole
CID 74642
Ethyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 330196
2-(Benzylsulfanyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 811665
2-[(2-Chloro-6-fluorobenzyl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 1115131
1,3,4-Oxadiazole, 2,5-bis(3,4,5-trimethoxyphenyl)-
CID 31840
Cyclohexyl 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 645759
N,N-Diethyl-2-[5-(3-methoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 645909
N-tert-butyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]-N-(phenylmethyl)acetamide
CID 647616
2-[5-(3,5-Dimethyl-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(4-methoxy-phenyl)-ethanone
CID 648707
Butyl {[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetate
CID 649054
2-[5-(3,5-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(3-methoxy-phenyl)-ethanone
CID 652632
Cyclohexyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 654537

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone (CID 1261020) is 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone is COc1cc(OC)cc(-c2nnc(SCC(=O)c3ccccc3)o2)c1.
What is the InChIKey of 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The InChIKey is PJTNIPURKPPBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-22-14-8-13(9-15(10-14)23-2)17-19-20-18(24-17)25-11-16(21)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
2-[[5-(3,5-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-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 1261020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).