2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide

C26H20BrF2N3O4S — CID 137079990

About 2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide

2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 137079990) has the molecular formula C26H20BrF2N3O4S and a molecular weight of 588.43 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 137079990
• Molecular Formula: C26H20BrF2N3O4S
• Molecular Weight: 588.43 g/mol
• Exact Mass: 587.03
• IUPAC Name: 2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C26H20BrF2N3O4S/c1-2-35-21-12-15(13-22-25(34)32-26(37-22)31-19-9-5-17(29)6-10-19)11-20(27)24(21)36-14-23(33)30-18-7-3-16(28)4-8-18/h3-13H,2,14H2,1H3,(H,30,33)(H,31,32,34)/b22-13+
• InChIKey: FMEPHRUENCEBFE-LPYMAVHISA-N
• XLogP: 6.04
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.43
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
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-[2-bromo-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 137079990) is 2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide is CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is FMEPHRUENCEBFE-LPYMAVHISA-N. The full InChI is InChI=1S/C26H20BrF2N3O4S/c1-2-35-21-12-15(13-22-25(34)32-26(37-22)31-19-9-5-17(29)6-10-19)11-20(27)24(21)36-14-23(33)30-18-7-3-16(28)4-8-18/h3-13H,2,14H2,1H3,(H,30,33)(H,31,32,34)/b22-13+.

What are the key properties of 2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 588.43 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 137079990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).