2-[5-bromo-2-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide

C25H27BrFN3O4S — CID 126208737

About 2-[5-bromo-2-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide

2-[5-bromo-2-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126208737) has the molecular formula C25H27BrFN3O4S and a molecular weight of 564.48 g/mol. Its IUPAC name is 2-[5-bromo-2-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-2-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126208737
• Molecular Formula: C25H27BrFN3O4S
• Molecular Weight: 564.48 g/mol
• Exact Mass: 563.09
• IUPAC Name: 2-[5-bromo-2-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C25H27BrFN3O4S/c1-14(2)28-25-30(15(3)4)24(32)22(35-25)11-16-10-20(33-5)21(12-19(16)26)34-13-23(31)29-18-8-6-17(27)7-9-18/h6-12,14-15H,13H2,1-5H3,(H,29,31)/b22-11+,28-25-
• InChIKey: RLLPWALTCDRNEE-YUENMINYSA-N
• XLogP: 5.70
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.48
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[5-bromo-2-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 126208737) is 2-[5-bromo-2-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[5-bromo-2-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[5-bromo-2-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide is COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[5-bromo-2-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is RLLPWALTCDRNEE-YUENMINYSA-N. The full InChI is InChI=1S/C25H27BrFN3O4S/c1-14(2)28-25-30(15(3)4)24(32)22(35-25)11-16-10-20(33-5)21(12-19(16)26)34-13-23(31)29-18-8-6-17(27)7-9-18/h6-12,14-15H,13H2,1-5H3,(H,29,31)/b22-11+,28-25-.

What are the key properties of 2-[5-bromo-2-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

2-[5-bromo-2-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 564.48 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-2-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126208737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).