2-(2-bromophenyl)-5-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazole

C17H14BrClN2O2S — CID 78834064

IUPAC2-(2-bromophenyl)-5-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazole
SMILESClc1ccc(OCCSCc2nnc(-c3ccccc3Br)o2)cc1
InChIInChI=1S/C17H14BrClN2O2S/c18-15-4-2-1-3-14(15)17-21-20-16(23-17)11-24-10-9-22-13-7-5-12(19)6-8-13/h1-8H,9-11H2
InChIKeyPIFNCXNFBGOYAD-UHFFFAOYSA-N
MW425.74 g/mol
LogP5.46
Rot. Bonds7

About 2-(2-bromophenyl)-5-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazole

2-(2-bromophenyl)-5-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 78834064) has the molecular formula C17H14BrClN2O2S and a molecular weight of 425.74 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazole
PubChem CID78834064
Molecular FormulaC17H14BrClN2O2S
Molecular Weight425.74 g/mol
Exact Mass423.96
IUPAC Name2-(2-bromophenyl)-5-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazole
SMILESClc1ccc(OCCSCc2nnc(-c3ccccc3Br)o2)cc1
InChIInChI=1S/C17H14BrClN2O2S/c18-15-4-2-1-3-14(15)17-21-20-16(23-17)11-24-10-9-22-13-7-5-12(19)6-8-13/h1-8H,9-11H2
InChIKeyPIFNCXNFBGOYAD-UHFFFAOYSA-N
XLogP5.46
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.74
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-bromophenyl)-5-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazole (CID 78834064) is 2-(2-bromophenyl)-5-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazole is Clc1ccc(OCCSCc2nnc(-c3ccccc3Br)o2)cc1.
What is the InChIKey of 2-(2-bromophenyl)-5-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is PIFNCXNFBGOYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O2S/c18-15-4-2-1-3-14(15)17-21-20-16(23-17)11-24-10-9-22-13-7-5-12(19)6-8-13/h1-8H,9-11H2.
What are the key properties of 2-(2-bromophenyl)-5-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 425.74 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 78834064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).