2-bromoimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonic acid

C4H2BrN3O3S2 — CID 86656233

IUPAC2-bromoimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonic acid
SMILESO=S(=O)(O)c1cnc2sc(Br)nn12
InChIInChI=1S/C4H2BrN3O3S2/c5-3-7-8-2(13(9,10)11)1-6-4(8)12-3/h1H,(H,9,10,11)
InChIKeyHHBVKSDIEPYPPS-UHFFFAOYSA-N
MW284.12 g/mol
LogP0.80
Rot. Bonds1

About 2-bromoimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonic acid

2-bromoimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonic acid (PubChem CID 86656233) has the molecular formula C4H2BrN3O3S2 and a molecular weight of 284.12 g/mol. Its IUPAC name is 2-bromoimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonic acid.

Molecular Properties

Compound Name2-bromoimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonic acid
PubChem CID86656233
Molecular FormulaC4H2BrN3O3S2
Molecular Weight284.12 g/mol
Exact Mass282.87
IUPAC Name2-bromoimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonic acid
SMILESO=S(=O)(O)c1cnc2sc(Br)nn12
InChIInChI=1S/C4H2BrN3O3S2/c5-3-7-8-2(13(9,10)11)1-6-4(8)12-3/h1H,(H,9,10,11)
InChIKeyHHBVKSDIEPYPPS-UHFFFAOYSA-N
XLogP0.80
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.12
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromoimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonic acid?
The IUPAC name of 2-bromoimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonic acid (CID 86656233) is 2-bromoimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonic acid.
What is the SMILES notation for 2-bromoimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonic acid?
The canonical SMILES for 2-bromoimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonic acid is O=S(=O)(O)c1cnc2sc(Br)nn12.
What is the InChIKey of 2-bromoimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonic acid?
The InChIKey is HHBVKSDIEPYPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrN3O3S2/c5-3-7-8-2(13(9,10)11)1-6-4(8)12-3/h1H,(H,9,10,11).
What are the key properties of 2-bromoimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonic acid?
2-bromoimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonic acid has a molecular weight of 284.12 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonic acid is sourced from PubChem (CID 86656233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).