ethyl 4-[[5-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C28H24BrN3O6S — CID 135446510

About ethyl 4-[[5-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 4-[[5-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 135446510) has the molecular formula C28H24BrN3O6S and a molecular weight of 610.49 g/mol. Its IUPAC name is ethyl 4-[[5-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[5-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 135446510
• Molecular Formula: C28H24BrN3O6S
• Molecular Weight: 610.49 g/mol
• Exact Mass: 609.06
• IUPAC Name: ethyl 4-[[5-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1ccc(/N=C2/NC(=O)C(=Cc3cc(Br)ccc3OCC(=O)Nc3ccccc3OC)S2)cc1
• InChI: InChI=1S/C28H24BrN3O6S/c1-3-37-27(35)17-8-11-20(12-9-17)30-28-32-26(34)24(39-28)15-18-14-19(29)10-13-22(18)38-16-25(33)31-21-6-4-5-7-23(21)36-2/h4-15H,3,16H2,1-2H3,(H,31,33)(H,30,32,34)
• InChIKey: DBZLPUVQYDYFMG-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 115.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.49
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 ethyl 4-[[5-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 4-[[5-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 135446510) is ethyl 4-[[5-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for ethyl 4-[[5-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for ethyl 4-[[5-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2/NC(=O)C(=Cc3cc(Br)ccc3OCC(=O)Nc3ccccc3OC)S2)cc1.

What is the InChIKey of ethyl 4-[[5-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The InChIKey is DBZLPUVQYDYFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN3O6S/c1-3-37-27(35)17-8-11-20(12-9-17)30-28-32-26(34)24(39-28)15-18-14-19(29)10-13-22(18)38-16-25(33)31-21-6-4-5-7-23(21)36-2/h4-15H,3,16H2,1-2H3,(H,31,33)(H,30,32,34).

What are the key properties of ethyl 4-[[5-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

ethyl 4-[[5-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 610.49 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[5-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 135446510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).