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

C21H16BrClFN3OS — CID 24789853

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

5-(3-bromo-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24789853) has the molecular formula C21H16BrClFN3OS and a molecular weight of 492.80 g/mol. Its IUPAC name is 5-(3-bromo-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

• Compound Name: 5-(3-bromo-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
• PubChem CID: 24789853
• Molecular Formula: C21H16BrClFN3OS
• Molecular Weight: 492.80 g/mol
• Exact Mass: 490.99
• IUPAC Name: 5-(3-bromo-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
• SMILES: COc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1Br.[Cl-]
• InChI: InChI=1S/C21H16BrFN3OS.ClH/c1-27-19-12-7-14(13-18(19)22)20-26(17-10-8-15(23)9-11-17)25-21(28-20)24-16-5-3-2-4-6-16;/h2-13H,1H3,(H,24,25);1H/q+1;/p-1
• InChIKey: RQPDVUOSDNLBPM-UHFFFAOYSA-M
• XLogP: 2.74
• TPSA: 38.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.80
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-(3-bromo-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?

The IUPAC name of 5-(3-bromo-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24789853) is 5-(3-bromo-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

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

The canonical SMILES for 5-(3-bromo-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is COc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1Br.[Cl-].

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

The InChIKey is RQPDVUOSDNLBPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16BrFN3OS.ClH/c1-27-19-12-7-14(13-18(19)22)20-26(17-10-8-15(23)9-11-17)25-21(28-20)24-16-5-3-2-4-6-16;/h2-13H,1H3,(H,24,25);1H/q+1;/p-1.

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

5-(3-bromo-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 492.80 g/mol, XLogP of 2.74, 5 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)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24789853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).