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

C27H23BrFN3O3S — CID 126236651

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

2-[2-bromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126236651) has the molecular formula C27H23BrFN3O3S and a molecular weight of 568.47 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126236651
• Molecular Formula: C27H23BrFN3O3S
• Molecular Weight: 568.47 g/mol
• Exact Mass: 567.06
• IUPAC Name: 2-[2-bromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Br)c2)S/C1=N\c1ccc(F)cc1
• InChI: InChI=1S/C27H23BrFN3O3S/c1-3-32-26(34)24(36-27(32)31-21-11-7-19(29)8-12-21)15-18-6-13-23(22(28)14-18)35-16-25(33)30-20-9-4-17(2)5-10-20/h4-15H,3,16H2,1-2H3,(H,30,33)/b24-15+,31-27-
• InChIKey: DONPYKHTXZVCOP-ZIKSJPCRSA-N
• XLogP: 6.54
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.47
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[2-bromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126236651) is 2-[2-bromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Br)c2)S/C1=N\c1ccc(F)cc1.

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

The InChIKey is DONPYKHTXZVCOP-ZIKSJPCRSA-N. The full InChI is InChI=1S/C27H23BrFN3O3S/c1-3-32-26(34)24(36-27(32)31-21-11-7-19(29)8-12-21)15-18-6-13-23(22(28)14-18)35-16-25(33)30-20-9-4-17(2)5-10-20/h4-15H,3,16H2,1-2H3,(H,30,33)/b24-15+,31-27-.

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

2-[2-bromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 568.47 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126236651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).