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

C28H25BrFN3O5S — CID 126227116

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

2-[5-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126227116) has the molecular formula C28H25BrFN3O5S and a molecular weight of 614.49 g/mol. Its IUPAC name is 2-[5-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126227116
• Molecular Formula: C28H25BrFN3O5S
• Molecular Weight: 614.49 g/mol
• Exact Mass: 613.07
• IUPAC Name: 2-[5-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: CCN1C(=O)/C(=C\c2cc(OC)c(OCC(=O)Nc3ccc(F)cc3)cc2Br)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C28H25BrFN3O5S/c1-4-33-27(35)25(39-28(33)32-20-9-11-21(36-2)12-10-20)14-17-13-23(37-3)24(15-22(17)29)38-16-26(34)31-19-7-5-18(30)6-8-19/h5-15H,4,16H2,1-3H3,(H,31,34)/b25-14+,32-28-
• InChIKey: HSFFZDIDAFZOQX-FYYMXJFNSA-N
• XLogP: 6.25
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.49
LogP ≤ 5	6.25
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-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[5-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 126227116) is 2-[5-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[5-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is CCN1C(=O)/C(=C\c2cc(OC)c(OCC(=O)Nc3ccc(F)cc3)cc2Br)S/C1=N\c1ccc(OC)cc1.

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

The InChIKey is HSFFZDIDAFZOQX-FYYMXJFNSA-N. The full InChI is InChI=1S/C28H25BrFN3O5S/c1-4-33-27(35)25(39-28(33)32-20-9-11-21(36-2)12-10-20)14-17-13-23(37-3)24(15-22(17)29)38-16-26(34)31-19-7-5-18(30)6-8-19/h5-15H,4,16H2,1-3H3,(H,31,34)/b25-14+,32-28-.

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

2-[5-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 614.49 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126227116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).