2-[2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3,4-dichlorophenyl)acetamide

C26H19BrCl3N3O4S — CID 137144886

About 2-[2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3,4-dichlorophenyl)acetamide

2-[2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 137144886) has the molecular formula C26H19BrCl3N3O4S and a molecular weight of 655.79 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3,4-dichlorophenyl)acetamide
• PubChem CID: 137144886
• Molecular Formula: C26H19BrCl3N3O4S
• Molecular Weight: 655.79 g/mol
• Exact Mass: 652.93
• IUPAC Name: 2-[2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3,4-dichlorophenyl)acetamide
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(Cl)cc3)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H19BrCl3N3O4S/c1-2-36-21-10-14(11-22-25(35)33-26(38-22)32-16-5-3-15(28)4-6-16)9-18(27)24(21)37-13-23(34)31-17-7-8-19(29)20(30)12-17/h3-12H,2,13H2,1H3,(H,31,34)(H,32,33,35)/b22-11+
• InChIKey: XFWJNHTWYPYADG-SSDVNMTOSA-N
• XLogP: 7.72
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.79
LogP ≤ 5	7.72
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-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3,4-dichlorophenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3,4-dichlorophenyl)acetamide (CID 137144886) is 2-[2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3,4-dichlorophenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3,4-dichlorophenyl)acetamide is CCOc1cc(/C=C2/S/C(=N\c3ccc(Cl)cc3)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1.

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

The InChIKey is XFWJNHTWYPYADG-SSDVNMTOSA-N. The full InChI is InChI=1S/C26H19BrCl3N3O4S/c1-2-36-21-10-14(11-22-25(35)33-26(38-22)32-16-5-3-15(28)4-6-16)9-18(27)24(21)37-13-23(34)31-17-7-8-19(29)20(30)12-17/h3-12H,2,13H2,1H3,(H,31,34)(H,32,33,35)/b22-11+.

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

2-[2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 655.79 g/mol, XLogP of 7.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 137144886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).