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

C18H12N4O3S — CID 39198146

IUPAC2-benzyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESO=Cc1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(Cc3ccccc3)nn12
InChIInChI=1S/C18H12N4O3S/c23-11-15-17(13-6-8-14(9-7-13)22(24)25)19-18-21(15)20-16(26-18)10-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyAGJASHLZEHOYPZ-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.77
Rot. Bonds5

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

2-benzyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 39198146) has the molecular formula C18H12N4O3S and a molecular weight of 364.39 g/mol. Its IUPAC name is 2-benzyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-benzyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID39198146
Molecular FormulaC18H12N4O3S
Molecular Weight364.39 g/mol
Exact Mass364.06
IUPAC Name2-benzyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESO=Cc1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(Cc3ccccc3)nn12
InChIInChI=1S/C18H12N4O3S/c23-11-15-17(13-6-8-14(9-7-13)22(24)25)19-18-21(15)20-16(26-18)10-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyAGJASHLZEHOYPZ-UHFFFAOYSA-N
XLogP3.77
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-benzyl-6-(4-nitrophenyl)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-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 2-benzyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 39198146) is 2-benzyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 2-benzyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 2-benzyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is O=Cc1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(Cc3ccccc3)nn12.
What is the InChIKey of 2-benzyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is AGJASHLZEHOYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O3S/c23-11-15-17(13-6-8-14(9-7-13)22(24)25)19-18-21(15)20-16(26-18)10-12-4-2-1-3-5-12/h1-9,11H,10H2.
What are the key properties of 2-benzyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
2-benzyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 364.39 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 39198146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).