2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide

C29H27BrFN3O5S — CID 126253960

About 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide

2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126253960) has the molecular formula C29H27BrFN3O5S and a molecular weight of 628.52 g/mol. Its IUPAC name is 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126253960
• Molecular Formula: C29H27BrFN3O5S
• Molecular Weight: 628.52 g/mol
• Exact Mass: 627.08
• IUPAC Name: 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)N(CC)C2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C29H27BrFN3O5S/c1-4-34-28(36)26(40-29(34)33-21-10-12-22(37-3)13-11-21)15-18-14-24(38-5-2)25(16-23(18)30)39-17-27(35)32-20-8-6-19(31)7-9-20/h6-16H,4-5,17H2,1-3H3,(H,32,35)/b26-15+,33-29-
• InChIKey: NVBJJIZENVZWLU-ZFXWSDEUSA-N
• XLogP: 6.64
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.52
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 126253960) is 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide is CCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)N(CC)C2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is NVBJJIZENVZWLU-ZFXWSDEUSA-N. The full InChI is InChI=1S/C29H27BrFN3O5S/c1-4-34-28(36)26(40-29(34)33-21-10-12-22(37-3)13-11-21)15-18-14-24(38-5-2)25(16-23(18)30)39-17-27(35)32-20-8-6-19(31)7-9-20/h6-16H,4-5,17H2,1-3H3,(H,32,35)/b26-15+,33-29-.

What are the key properties of 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 628.52 g/mol, XLogP of 6.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126253960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).