6-[4-(2-methylprop-2-enoxy)phenyl]-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

C20H23N3O2S — CID 39197912

About 6-[4-(2-methylprop-2-enoxy)phenyl]-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

6-[4-(2-methylprop-2-enoxy)phenyl]-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 39197912) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 6-[4-(2-methylprop-2-enoxy)phenyl]-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 6-[4-(2-methylprop-2-enoxy)phenyl]-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
• PubChem CID: 39197912
• Molecular Formula: C20H23N3O2S
• Molecular Weight: 369.49 g/mol
• Exact Mass: 369.15
• IUPAC Name: 6-[4-(2-methylprop-2-enoxy)phenyl]-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
• SMILES: C=C(C)COc1ccc(-c2nc3sc(C(CC)CC)nn3c2C=O)cc1
• InChI: InChI=1S/C20H23N3O2S/c1-5-14(6-2)19-22-23-17(11-24)18(21-20(23)26-19)15-7-9-16(10-8-15)25-12-13(3)4/h7-11,14H,3,5-6,12H2,1-2,4H3
• InChIKey: OAXWXBLKVMBDIY-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.49
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methylprop-2-enoxy)phenyl]-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?

The IUPAC name of 6-[4-(2-methylprop-2-enoxy)phenyl]-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 39197912) is 6-[4-(2-methylprop-2-enoxy)phenyl]-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

What is the SMILES notation for 6-[4-(2-methylprop-2-enoxy)phenyl]-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?

The canonical SMILES for 6-[4-(2-methylprop-2-enoxy)phenyl]-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is C=C(C)COc1ccc(-c2nc3sc(C(CC)CC)nn3c2C=O)cc1.

What is the InChIKey of 6-[4-(2-methylprop-2-enoxy)phenyl]-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?

The InChIKey is OAXWXBLKVMBDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-5-14(6-2)19-22-23-17(11-24)18(21-20(23)26-19)15-7-9-16(10-8-15)25-12-13(3)4/h7-11,14H,3,5-6,12H2,1-2,4H3.

What are the key properties of 6-[4-(2-methylprop-2-enoxy)phenyl]-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?

6-[4-(2-methylprop-2-enoxy)phenyl]-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 369.49 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2-methylprop-2-enoxy)phenyl]-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 39197912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).