4-(3-bromo-4-methoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine

C26H24BrFN2O3S — CID 5036914

About 4-(3-bromo-4-methoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine

4-(3-bromo-4-methoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine (PubChem CID 5036914) has the molecular formula C26H24BrFN2O3S and a molecular weight of 543.46 g/mol. Its IUPAC name is 4-(3-bromo-4-methoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(3-bromo-4-methoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine
• PubChem CID: 5036914
• Molecular Formula: C26H24BrFN2O3S
• Molecular Weight: 543.46 g/mol
• Exact Mass: 542.07
• IUPAC Name: 4-(3-bromo-4-methoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine
• SMILES: COc1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2CCc2ccc(OC)c(OC)c2)cc1Br
• InChI: InChI=1S/C26H24BrFN2O3S/c1-31-23-11-5-18(15-21(23)27)22-16-34-26(29-20-8-6-19(28)7-9-20)30(22)13-12-17-4-10-24(32-2)25(14-17)33-3/h4-11,14-16H,12-13H2,1-3H3/b29-26-
• InChIKey: YQHOYCQTQALPFH-WCTVFOPTSA-N
• XLogP: 6.62
• TPSA: 44.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.46
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine?

The IUPAC name of 4-(3-bromo-4-methoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine (CID 5036914) is 4-(3-bromo-4-methoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 4-(3-bromo-4-methoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 4-(3-bromo-4-methoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine is COc1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2CCc2ccc(OC)c(OC)c2)cc1Br.

What is the InChIKey of 4-(3-bromo-4-methoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine?

The InChIKey is YQHOYCQTQALPFH-WCTVFOPTSA-N. The full InChI is InChI=1S/C26H24BrFN2O3S/c1-31-23-11-5-18(15-21(23)27)22-16-34-26(29-20-8-6-19(28)7-9-20)30(22)13-12-17-4-10-24(32-2)25(14-17)33-3/h4-11,14-16H,12-13H2,1-3H3/b29-26-.

What are the key properties of 4-(3-bromo-4-methoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine?

4-(3-bromo-4-methoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine has a molecular weight of 543.46 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromo-4-methoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 5036914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).