2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole

C14H10BrClN2O2S2 — CID 35526042

IUPAC2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESClc1ccc(OCCSc2nnc(-c3cccs3)o2)c(Br)c1
InChIInChI=1S/C14H10BrClN2O2S2/c15-10-8-9(16)3-4-11(10)19-5-7-22-14-18-17-13(20-14)12-2-1-6-21-12/h1-4,6,8H,5,7H2
InChIKeyBEVWUYFYSLBGJV-UHFFFAOYSA-N
MW417.74 g/mol
LogP5.39
Rot. Bonds6

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

2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 35526042) has the molecular formula C14H10BrClN2O2S2 and a molecular weight of 417.74 g/mol. Its IUPAC name is 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID35526042
Molecular FormulaC14H10BrClN2O2S2
Molecular Weight417.74 g/mol
Exact Mass415.91
IUPAC Name2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESClc1ccc(OCCSc2nnc(-c3cccs3)o2)c(Br)c1
InChIInChI=1S/C14H10BrClN2O2S2/c15-10-8-9(16)3-4-11(10)19-5-7-22-14-18-17-13(20-14)12-2-1-6-21-12/h1-4,6,8H,5,7H2
InChIKeyBEVWUYFYSLBGJV-UHFFFAOYSA-N
XLogP5.39
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.74
LogP ≤ 55.39
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole (CID 35526042) is 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole is Clc1ccc(OCCSc2nnc(-c3cccs3)o2)c(Br)c1.
What is the InChIKey of 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is BEVWUYFYSLBGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2O2S2/c15-10-8-9(16)3-4-11(10)19-5-7-22-14-18-17-13(20-14)12-2-1-6-21-12/h1-4,6,8H,5,7H2.
What are the key properties of 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 417.74 g/mol, XLogP of 5.39, 6 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-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 35526042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).