5-(3-bromo-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

C23H21BrClN3OS — CID 24789743

About 5-(3-bromo-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

5-(3-bromo-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24789743) has the molecular formula C23H21BrClN3OS and a molecular weight of 502.87 g/mol. Its IUPAC name is 5-(3-bromo-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

• Compound Name: 5-(3-bromo-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
• PubChem CID: 24789743
• Molecular Formula: C23H21BrClN3OS
• Molecular Weight: 502.87 g/mol
• Exact Mass: 501.03
• IUPAC Name: 5-(3-bromo-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
• SMILES: CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3ccc(OC)c(Br)c3)s2)cc1.[Cl-]
• InChI: InChI=1S/C23H21BrN3OS.ClH/c1-3-16-9-12-18(13-10-16)25-23-26-27(19-7-5-4-6-8-19)22(29-23)17-11-14-21(28-2)20(24)15-17;/h4-15H,3H2,1-2H3,(H,25,26);1H/q+1;/p-1
• InChIKey: JLZUXLCEBCXUJY-UHFFFAOYSA-M
• XLogP: 3.17
• TPSA: 38.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.87
LogP ≤ 5	3.17
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-(3-bromo-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?

The IUPAC name of 5-(3-bromo-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24789743) is 5-(3-bromo-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

What is the SMILES notation for 5-(3-bromo-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?

The canonical SMILES for 5-(3-bromo-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3ccc(OC)c(Br)c3)s2)cc1.[Cl-].

What is the InChIKey of 5-(3-bromo-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?

The InChIKey is JLZUXLCEBCXUJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21BrN3OS.ClH/c1-3-16-9-12-18(13-10-16)25-23-26-27(19-7-5-4-6-8-19)22(29-23)17-11-14-21(28-2)20(24)15-17;/h4-15H,3H2,1-2H3,(H,25,26);1H/q+1;/p-1.

What are the key properties of 5-(3-bromo-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?

5-(3-bromo-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 502.87 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromo-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24789743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).