2-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole

C13H9BrN2O2S — CID 692344

IUPAC2-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole
SMILESBrc1ccc(CSc2nnc(-c3ccco3)o2)cc1
InChIInChI=1S/C13H9BrN2O2S/c14-10-5-3-9(4-6-10)8-19-13-16-15-12(18-13)11-2-1-7-17-11/h1-7H,8H2
InChIKeyQNHLKXTUAQINRC-UHFFFAOYSA-N
MW337.20 g/mol
LogP4.38
Rot. Bonds4

About 2-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole

2-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole (PubChem CID 692344) has the molecular formula C13H9BrN2O2S and a molecular weight of 337.20 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole
PubChem CID692344
Molecular FormulaC13H9BrN2O2S
Molecular Weight337.20 g/mol
Exact Mass335.96
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole
SMILESBrc1ccc(CSc2nnc(-c3ccco3)o2)cc1
InChIInChI=1S/C13H9BrN2O2S/c14-10-5-3-9(4-6-10)8-19-13-16-15-12(18-13)11-2-1-7-17-11/h1-7H,8H2
InChIKeyQNHLKXTUAQINRC-UHFFFAOYSA-N
XLogP4.38
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole (CID 692344) is 2-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole is Brc1ccc(CSc2nnc(-c3ccco3)o2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole?
The InChIKey is QNHLKXTUAQINRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O2S/c14-10-5-3-9(4-6-10)8-19-13-16-15-12(18-13)11-2-1-7-17-11/h1-7H,8H2.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole?
2-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole has a molecular weight of 337.20 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 692344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).