6-(4-bromo-1-benzofuran-2-yl)-2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazole

C13H8BrN3OS2 — CID 118070609

IUPAC6-(4-bromo-1-benzofuran-2-yl)-2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCSc1nn2cc(-c3cc4c(Br)cccc4o3)nc2s1
InChIInChI=1S/C13H8BrN3OS2/c1-19-13-16-17-6-9(15-12(17)20-13)11-5-7-8(14)3-2-4-10(7)18-11/h2-6H,1H3
InChIKeyLZCZCYJBGSPKBP-UHFFFAOYSA-N
MW366.27 g/mol
LogP4.69
Rot. Bonds2

About 6-(4-bromo-1-benzofuran-2-yl)-2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazole

6-(4-bromo-1-benzofuran-2-yl)-2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 118070609) has the molecular formula C13H8BrN3OS2 and a molecular weight of 366.27 g/mol. Its IUPAC name is 6-(4-bromo-1-benzofuran-2-yl)-2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-bromo-1-benzofuran-2-yl)-2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID118070609
Molecular FormulaC13H8BrN3OS2
Molecular Weight366.27 g/mol
Exact Mass364.93
IUPAC Name6-(4-bromo-1-benzofuran-2-yl)-2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCSc1nn2cc(-c3cc4c(Br)cccc4o3)nc2s1
InChIInChI=1S/C13H8BrN3OS2/c1-19-13-16-17-6-9(15-12(17)20-13)11-5-7-8(14)3-2-4-10(7)18-11/h2-6H,1H3
InChIKeyLZCZCYJBGSPKBP-UHFFFAOYSA-N
XLogP4.69
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-1-benzofuran-2-yl)-2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-bromo-1-benzofuran-2-yl)-2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazole (CID 118070609) is 6-(4-bromo-1-benzofuran-2-yl)-2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-bromo-1-benzofuran-2-yl)-2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-bromo-1-benzofuran-2-yl)-2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazole is CSc1nn2cc(-c3cc4c(Br)cccc4o3)nc2s1.
What is the InChIKey of 6-(4-bromo-1-benzofuran-2-yl)-2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is LZCZCYJBGSPKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3OS2/c1-19-13-16-17-6-9(15-12(17)20-13)11-5-7-8(14)3-2-4-10(7)18-11/h2-6H,1H3.
What are the key properties of 6-(4-bromo-1-benzofuran-2-yl)-2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazole?
6-(4-bromo-1-benzofuran-2-yl)-2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 366.27 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-1-benzofuran-2-yl)-2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 118070609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).