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

C18H17ClN2O3S — CID 55323791

IUPAC2-[(4-chlorophenoxy)methyl]-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccccc1OCCSc1nnc(COc2ccc(Cl)cc2)o1
InChIInChI=1S/C18H17ClN2O3S/c1-13-4-2-3-5-16(13)22-10-11-25-18-21-20-17(24-18)12-23-15-8-6-14(19)7-9-15/h2-9H,10-12H2,1H3
InChIKeyDTWMVITZKWPYFE-UHFFFAOYSA-N
MW376.87 g/mol
LogP4.78
Rot. Bonds8

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

2-[(4-chlorophenoxy)methyl]-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole (PubChem CID 55323791) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
PubChem CID55323791
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name2-[(4-chlorophenoxy)methyl]-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccccc1OCCSc1nnc(COc2ccc(Cl)cc2)o1
InChIInChI=1S/C18H17ClN2O3S/c1-13-4-2-3-5-16(13)22-10-11-25-18-21-20-17(24-18)12-23-15-8-6-14(19)7-9-15/h2-9H,10-12H2,1H3
InChIKeyDTWMVITZKWPYFE-UHFFFAOYSA-N
XLogP4.78
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 54.78
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)-N'-[2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]acetohydrazide
CID 3154031
2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 55602952
2-[(4-chlorophenoxy)methyl]-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 112785968
2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 78766417
2-[2-(2-fluorophenoxy)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 84602481
3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 30173721
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 19060518
2-[(4-chlorophenoxy)methyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 134093044
2-[(4-chlorophenoxy)methyl]-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 38834490
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 19060469
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-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole (CID 55323791) is 2-[(4-chlorophenoxy)methyl]-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole is Cc1ccccc1OCCSc1nnc(COc2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is DTWMVITZKWPYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c1-13-4-2-3-5-16(13)22-10-11-25-18-21-20-17(24-18)12-23-15-8-6-14(19)7-9-15/h2-9H,10-12H2,1H3.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
2-[(4-chlorophenoxy)methyl]-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 376.87 g/mol, XLogP of 4.78, 8 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-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 55323791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).