2-bromo-1-pyridin-4-ylethanone;6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide;hydrobromide

C16H14Br2N6O3S2 — CID 158895129

IUPAC2-bromo-1-pyridin-4-ylethanone;6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide;hydrobromide
SMILESBr.NS(=O)(=O)c1nn2cc(-c3ccncc3)nc2s1.O=C(CBr)c1ccncc1
InChIInChI=1S/C9H7N5O2S2.C7H6BrNO.BrH/c10-18(15,16)9-13-14-5-7(12-8(14)17-9)6-1-3-11-4-2-6;8-5-7(10)6-1-3-9-4-2-6;/h1-5H,(H2,10,15,16);1-4H,5H2;1H
InChIKeyJESWDPZURVQEKA-UHFFFAOYSA-N
MW562.27 g/mol
LogP2.74
Rot. Bonds4

About 2-bromo-1-pyridin-4-ylethanone;6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide;hydrobromide

2-bromo-1-pyridin-4-ylethanone;6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide;hydrobromide (PubChem CID 158895129) has the molecular formula C16H14Br2N6O3S2 and a molecular weight of 562.27 g/mol. Its IUPAC name is 2-bromo-1-pyridin-4-ylethanone;6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide;hydrobromide.

Molecular Properties

Compound Name2-bromo-1-pyridin-4-ylethanone;6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide;hydrobromide
PubChem CID158895129
Molecular FormulaC16H14Br2N6O3S2
Molecular Weight562.27 g/mol
Exact Mass559.89
IUPAC Name2-bromo-1-pyridin-4-ylethanone;6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide;hydrobromide
SMILESBr.NS(=O)(=O)c1nn2cc(-c3ccncc3)nc2s1.O=C(CBr)c1ccncc1
InChIInChI=1S/C9H7N5O2S2.C7H6BrNO.BrH/c10-18(15,16)9-13-14-5-7(12-8(14)17-9)6-1-3-11-4-2-6;8-5-7(10)6-1-3-9-4-2-6;/h1-5H,(H2,10,15,16);1-4H,5H2;1H
InChIKeyJESWDPZURVQEKA-UHFFFAOYSA-N
XLogP2.74
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.27
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-bromo-1-pyridin-4-ylethanone;6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-pyridin-4-ylethanone;6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide;hydrobromide?
The IUPAC name of 2-bromo-1-pyridin-4-ylethanone;6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide;hydrobromide (CID 158895129) is 2-bromo-1-pyridin-4-ylethanone;6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide;hydrobromide.
What is the SMILES notation for 2-bromo-1-pyridin-4-ylethanone;6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide;hydrobromide?
The canonical SMILES for 2-bromo-1-pyridin-4-ylethanone;6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide;hydrobromide is Br.NS(=O)(=O)c1nn2cc(-c3ccncc3)nc2s1.O=C(CBr)c1ccncc1.
What is the InChIKey of 2-bromo-1-pyridin-4-ylethanone;6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide;hydrobromide?
The InChIKey is JESWDPZURVQEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O2S2.C7H6BrNO.BrH/c10-18(15,16)9-13-14-5-7(12-8(14)17-9)6-1-3-11-4-2-6;8-5-7(10)6-1-3-9-4-2-6;/h1-5H,(H2,10,15,16);1-4H,5H2;1H.
What are the key properties of 2-bromo-1-pyridin-4-ylethanone;6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide;hydrobromide?
2-bromo-1-pyridin-4-ylethanone;6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide;hydrobromide has a molecular weight of 562.27 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-pyridin-4-ylethanone;6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide;hydrobromide is sourced from PubChem (CID 158895129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).