2-(1,3-benzodioxol-5-yl)-5-bromo-6-phenylimidazo[2,1-b][1,3,4]thiadiazole

C17H10BrN3O2S — CID 3045317

IUPAC2-(1,3-benzodioxol-5-yl)-5-bromo-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
SMILESBrc1c(-c2ccccc2)nc2sc(-c3ccc4c(c3)OCO4)nn12
InChIInChI=1S/C17H10BrN3O2S/c18-15-14(10-4-2-1-3-5-10)19-17-21(15)20-16(24-17)11-6-7-12-13(8-11)23-9-22-12/h1-8H,9H2
InChIKeySXOFMJFVROYCGH-UHFFFAOYSA-N
MW400.26 g/mol
LogP4.62
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-5-bromo-6-phenylimidazo[2,1-b][1,3,4]thiadiazole

2-(1,3-benzodioxol-5-yl)-5-bromo-6-phenylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 3045317) has the molecular formula C17H10BrN3O2S and a molecular weight of 400.26 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-bromo-6-phenylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-bromo-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID3045317
Molecular FormulaC17H10BrN3O2S
Molecular Weight400.26 g/mol
Exact Mass398.97
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-bromo-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
SMILESBrc1c(-c2ccccc2)nc2sc(-c3ccc4c(c3)OCO4)nn12
InChIInChI=1S/C17H10BrN3O2S/c18-15-14(10-4-2-1-3-5-10)19-17-21(15)20-16(24-17)11-6-7-12-13(8-11)23-9-22-12/h1-8H,9H2
InChIKeySXOFMJFVROYCGH-UHFFFAOYSA-N
XLogP4.62
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-bromo-6-phenylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-bromo-6-phenylimidazo[2,1-b][1,3,4]thiadiazole (CID 3045317) is 2-(1,3-benzodioxol-5-yl)-5-bromo-6-phenylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-bromo-6-phenylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-bromo-6-phenylimidazo[2,1-b][1,3,4]thiadiazole is Brc1c(-c2ccccc2)nc2sc(-c3ccc4c(c3)OCO4)nn12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-bromo-6-phenylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is SXOFMJFVROYCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN3O2S/c18-15-14(10-4-2-1-3-5-10)19-17-21(15)20-16(24-17)11-6-7-12-13(8-11)23-9-22-12/h1-8H,9H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-bromo-6-phenylimidazo[2,1-b][1,3,4]thiadiazole?
2-(1,3-benzodioxol-5-yl)-5-bromo-6-phenylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 400.26 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-bromo-6-phenylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 3045317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).