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

C18H16BrClN2O3S — CID 55602952

IUPAC2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCc1ccc(OCc2nnc(SCCOc3ccc(Cl)cc3Br)o2)cc1
InChIInChI=1S/C18H16BrClN2O3S/c1-12-2-5-14(6-3-12)24-11-17-21-22-18(25-17)26-9-8-23-16-7-4-13(20)10-15(16)19/h2-7,10H,8-9,11H2,1H3
InChIKeyAQKLXTJWYZKCJZ-UHFFFAOYSA-N
MW455.76 g/mol
LogP5.54
Rot. Bonds8

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

2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 55602952) has the molecular formula C18H16BrClN2O3S and a molecular weight of 455.76 g/mol. Its IUPAC name is 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
PubChem CID55602952
Molecular FormulaC18H16BrClN2O3S
Molecular Weight455.76 g/mol
Exact Mass453.98
IUPAC Name2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCc1ccc(OCc2nnc(SCCOc3ccc(Cl)cc3Br)o2)cc1
InChIInChI=1S/C18H16BrClN2O3S/c1-12-2-5-14(6-3-12)24-11-17-21-22-18(25-17)26-9-8-23-16-7-4-13(20)10-15(16)19/h2-7,10H,8-9,11H2,1H3
InChIKeyAQKLXTJWYZKCJZ-UHFFFAOYSA-N
XLogP5.54
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.76
LogP ≤ 55.54
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-ethoxyethylsulfanyl)-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 60561546
2-[(4-chlorophenoxy)methyl]-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 38834490
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
2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 35526042
1-(3,4-dichlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 55602941
3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 30173721
2-[(4-chlorophenoxy)methyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 134093044
2-[(2-bromo-4-chlorophenoxy)methyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 71880151
2-methyl-1-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-ol
CID 111112354

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole (CID 55602952) is 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole is Cc1ccc(OCc2nnc(SCCOc3ccc(Cl)cc3Br)o2)cc1.
What is the InChIKey of 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is AQKLXTJWYZKCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN2O3S/c1-12-2-5-14(6-3-12)24-11-17-21-22-18(25-17)26-9-8-23-16-7-4-13(20)10-15(16)19/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole?
2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 455.76 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 55602952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).