2-[(4-chlorophenoxy)methyl]-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole

C19H19ClN2O3S — CID 112785968

IUPAC2-[(4-chlorophenoxy)methyl]-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCCc1cccc(OCCSc2nnc(COc3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C19H19ClN2O3S/c1-2-14-4-3-5-17(12-14)23-10-11-26-19-22-21-18(25-19)13-24-16-8-6-15(20)7-9-16/h3-9,12H,2,10-11,13H2,1H3
InChIKeyNSGDAFFDWCZZGS-UHFFFAOYSA-N
MW390.89 g/mol
LogP5.04
Rot. Bonds9

About 2-[(4-chlorophenoxy)methyl]-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole

2-[(4-chlorophenoxy)methyl]-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole (PubChem CID 112785968) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
PubChem CID112785968
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name2-[(4-chlorophenoxy)methyl]-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCCc1cccc(OCCSc2nnc(COc3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C19H19ClN2O3S/c1-2-14-4-3-5-17(12-14)23-10-11-26-19-22-21-18(25-19)13-24-16-8-6-15(20)7-9-16/h3-9,12H,2,10-11,13H2,1H3
InChIKeyNSGDAFFDWCZZGS-UHFFFAOYSA-N
XLogP5.04
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.89
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenoxy)methyl]-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 55323791
2-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 112777775
2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 55602952
3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 30173721
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 39364627
2-(3,4-dimethoxyphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 112780389
2-[2-(2-fluorophenoxy)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 84602481
2-[(4-chlorophenoxy)methyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 134093044
2-[(4-chlorophenyl)methylsulfanyl]-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 92644685
2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 84602581
2-(2-ethoxyethylsulfanyl)-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 60561546
5-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile
CID 112785931

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole (CID 112785968) is 2-[(4-chlorophenoxy)methyl]-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole is CCc1cccc(OCCSc2nnc(COc3ccc(Cl)cc3)o2)c1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is NSGDAFFDWCZZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c1-2-14-4-3-5-17(12-14)23-10-11-26-19-22-21-18(25-19)13-24-16-8-6-15(20)7-9-16/h3-9,12H,2,10-11,13H2,1H3.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
2-[(4-chlorophenoxy)methyl]-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 390.89 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 112785968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).