5-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

C24H22ClN3OS — CID 10906220

About 5-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

5-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 10906220) has the molecular formula C24H22ClN3OS and a molecular weight of 435.98 g/mol. Its IUPAC name is 5-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

• Compound Name: 5-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
• PubChem CID: 10906220
• Molecular Formula: C24H22ClN3OS
• Molecular Weight: 435.98 g/mol
• Exact Mass: 435.12
• IUPAC Name: 5-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
• SMILES: CCOc1ccc(/C=C/c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1.[Cl-]
• InChI: InChI=1S/C24H22N3OS.ClH/c1-2-28-22-16-13-19(14-17-22)15-18-23-27(21-11-7-4-8-12-21)26-24(29-23)25-20-9-5-3-6-10-20;/h3-18H,2H2,1H3,(H,25,26);1H/q+1;/p-1/b18-15+
• InChIKey: GCBNWHRRRSQNIL-FLNCGGNMSA-M
• XLogP: 2.74
• TPSA: 38.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.98
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?

The IUPAC name of 5-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 10906220) is 5-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

What is the SMILES notation for 5-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?

The canonical SMILES for 5-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is CCOc1ccc(/C=C/c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1.[Cl-].

What is the InChIKey of 5-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?

The InChIKey is GCBNWHRRRSQNIL-FLNCGGNMSA-M. The full InChI is InChI=1S/C24H22N3OS.ClH/c1-2-28-22-16-13-19(14-17-22)15-18-23-27(21-11-7-4-8-12-21)26-24(29-23)25-20-9-5-3-6-10-20;/h3-18H,2H2,1H3,(H,25,26);1H/q+1;/p-1/b18-15+;.

What are the key properties of 5-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?

5-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 435.98 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 10906220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).