1-[2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-phenylmethanimine

C24H16N4O2S — CID 71739940

About 1-[2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-phenylmethanimine

1-[2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-phenylmethanimine (PubChem CID 71739940) has the molecular formula C24H16N4O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-phenylmethanimine.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-phenylmethanimine
• PubChem CID: 71739940
• Molecular Formula: C24H16N4O2S
• Molecular Weight: 424.49 g/mol
• Exact Mass: 424.10
• IUPAC Name: 1-[2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-phenylmethanimine
• SMILES: C(=N/c1ccccc1)\c1c(-c2ccccc2)nc2sc(-c3ccc4c(c3)OCO4)nn12
• InChI: InChI=1S/C24H16N4O2S/c1-3-7-16(8-4-1)22-19(14-25-18-9-5-2-6-10-18)28-24(26-22)31-23(27-28)17-11-12-20-21(13-17)30-15-29-20/h1-14H,15H2/b25-14+
• InChIKey: DGPUYKBCLMMZKI-AFUMVMLFSA-N
• XLogP: 5.60
• TPSA: 61.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.49
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-phenylmethanimine?

The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-phenylmethanimine (CID 71739940) is 1-[2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-phenylmethanimine.

What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-phenylmethanimine?

The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-phenylmethanimine is C(=N/c1ccccc1)\c1c(-c2ccccc2)nc2sc(-c3ccc4c(c3)OCO4)nn12.

What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-phenylmethanimine?

The InChIKey is DGPUYKBCLMMZKI-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H16N4O2S/c1-3-7-16(8-4-1)22-19(14-25-18-9-5-2-6-10-18)28-24(26-22)31-23(27-28)17-11-12-20-21(13-17)30-15-29-20/h1-14H,15H2/b25-14+.

What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-phenylmethanimine?

1-[2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-phenylmethanimine has a molecular weight of 424.49 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-phenylmethanimine is sourced from PubChem (CID 71739940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).