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

C30H27Br3ClN3O4S — CID 126010524

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

2-[2-bromo-4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide (PubChem CID 126010524) has the molecular formula C30H27Br3ClN3O4S and a molecular weight of 800.79 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide
• PubChem CID: 126010524
• Molecular Formula: C30H27Br3ClN3O4S
• Molecular Weight: 800.79 g/mol
• Exact Mass: 796.90
• IUPAC Name: 2-[2-bromo-4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(Br)c(Cl)c3)N(CC)C2=O)cc(Br)c1OCC(=O)Nc1cc(C)c(C)cc1Br
• InChI: InChI=1S/C30H27Br3ClN3O4S/c1-5-37-29(39)26(42-30(37)35-19-7-8-20(31)23(34)14-19)13-18-11-22(33)28(25(12-18)40-6-2)41-15-27(38)36-24-10-17(4)16(3)9-21(24)32/h7-14H,5-6,15H2,1-4H3,(H,36,38)/b26-13+,35-30-
• InChIKey: MFJKYDSWSUFPPW-PBTPNIDCSA-N
• XLogP: 9.28
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.79
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
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-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide (CID 126010524) is 2-[2-bromo-4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide is CCOc1cc(/C=C2/S/C(=N\c3ccc(Br)c(Cl)c3)N(CC)C2=O)cc(Br)c1OCC(=O)Nc1cc(C)c(C)cc1Br.

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

The InChIKey is MFJKYDSWSUFPPW-PBTPNIDCSA-N. The full InChI is InChI=1S/C30H27Br3ClN3O4S/c1-5-37-29(39)26(42-30(37)35-19-7-8-20(31)23(34)14-19)13-18-11-22(33)28(25(12-18)40-6-2)41-15-27(38)36-24-10-17(4)16(3)9-21(24)32/h7-14H,5-6,15H2,1-4H3,(H,36,38)/b26-13+,35-30-.

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

2-[2-bromo-4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide has a molecular weight of 800.79 g/mol, XLogP of 9.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide is sourced from PubChem (CID 126010524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).