2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

C21H24N2O6S — CID 16536541

IUPAC2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCCOc1ccc(OCCSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1
InChIInChI=1S/C21H24N2O6S/c1-5-27-15-6-8-16(9-7-15)28-10-11-30-21-23-22-20(29-21)14-12-17(24-2)19(26-4)18(13-14)25-3/h6-9,12-13H,5,10-11H2,1-4H3
InChIKeyBZSCNLIHRZILAM-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.33
Rot. Bonds11

About 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 16536541) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID16536541
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCCOc1ccc(OCCSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1
InChIInChI=1S/C21H24N2O6S/c1-5-27-15-6-8-16(9-7-15)28-10-11-30-21-23-22-20(29-21)14-12-17(24-2)19(26-4)18(13-14)25-3/h6-9,12-13H,5,10-11H2,1-4H3
InChIKeyBZSCNLIHRZILAM-UHFFFAOYSA-N
XLogP4.33
TPSA85.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 30662789
2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 4823254
2-[4-(difluoromethoxy)phenyl]-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 112787109
2-(2-methoxyphenyl)-5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 78765739
2-(pyridin-2-ylmethylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 6481522
2-(3,4-dimethoxyphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 112780389
2-prop-2-enylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 2274823
1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1074049
2-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 78765960
2-(4-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7644573
2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 60545180
2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7458545

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (CID 16536541) is 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is CCOc1ccc(OCCSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1.
What is the InChIKey of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is BZSCNLIHRZILAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-5-27-15-6-8-16(9-7-15)28-10-11-30-21-23-22-20(29-21)14-12-17(24-2)19(26-4)18(13-14)25-3/h6-9,12-13H,5,10-11H2,1-4H3.
What are the key properties of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 432.50 g/mol, XLogP of 4.33, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 16536541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).