2-benzyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

C18H12BrN3OS — CID 118714321

IUPAC2-benzyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESO=Cc1c(-c2ccc(Br)cc2)nc2sc(Cc3ccccc3)nn12
InChIInChI=1S/C18H12BrN3OS/c19-14-8-6-13(7-9-14)17-15(11-23)22-18(20-17)24-16(21-22)10-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyBFFBIGCLCKROHZ-UHFFFAOYSA-N
MW398.29 g/mol
LogP4.62
Rot. Bonds4

About 2-benzyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

2-benzyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 118714321) has the molecular formula C18H12BrN3OS and a molecular weight of 398.29 g/mol. Its IUPAC name is 2-benzyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-benzyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID118714321
Molecular FormulaC18H12BrN3OS
Molecular Weight398.29 g/mol
Exact Mass396.99
IUPAC Name2-benzyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESO=Cc1c(-c2ccc(Br)cc2)nc2sc(Cc3ccccc3)nn12
InChIInChI=1S/C18H12BrN3OS/c19-14-8-6-13(7-9-14)17-15(11-23)22-18(20-17)24-16(21-22)10-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyBFFBIGCLCKROHZ-UHFFFAOYSA-N
XLogP4.62
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-benzyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde 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-benzyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 2-benzyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 118714321) is 2-benzyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 2-benzyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 2-benzyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is O=Cc1c(-c2ccc(Br)cc2)nc2sc(Cc3ccccc3)nn12.
What is the InChIKey of 2-benzyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is BFFBIGCLCKROHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3OS/c19-14-8-6-13(7-9-14)17-15(11-23)22-18(20-17)24-16(21-22)10-12-4-2-1-3-5-12/h1-9,11H,10H2.
What are the key properties of 2-benzyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
2-benzyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 398.29 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 118714321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).