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

C24H25BrN2O4S — CID 5092078

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

ethyl 3-[[5-[(5-bromo-2-propoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 5092078) has the molecular formula C24H25BrN2O4S and a molecular weight of 517.45 g/mol. Its IUPAC name is ethyl 3-[[5-[(5-bromo-2-propoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[5-[(5-bromo-2-propoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 5092078
• Molecular Formula: C24H25BrN2O4S
• Molecular Weight: 517.45 g/mol
• Exact Mass: 516.07
• IUPAC Name: ethyl 3-[[5-[(5-bromo-2-propoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCCOc1ccc(Br)cc1C=C1S/C(=N\c2cccc(C(=O)OCC)c2)N(CC)C1=O
• InChI: InChI=1S/C24H25BrN2O4S/c1-4-12-31-20-11-10-18(25)13-17(20)15-21-22(28)27(5-2)24(32-21)26-19-9-7-8-16(14-19)23(29)30-6-3/h7-11,13-15H,4-6,12H2,1-3H3/b21-15?,26-24-
• InChIKey: VACPIUHWDGLLEG-PQIVXRKZSA-N
• XLogP: 6.04
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.45
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
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 ethyl 3-[[5-[(5-bromo-2-propoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 3-[[5-[(5-bromo-2-propoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 5092078) is ethyl 3-[[5-[(5-bromo-2-propoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 3-[[5-[(5-bromo-2-propoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCCOc1ccc(Br)cc1C=C1S/C(=N\c2cccc(C(=O)OCC)c2)N(CC)C1=O.

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

The InChIKey is VACPIUHWDGLLEG-PQIVXRKZSA-N. The full InChI is InChI=1S/C24H25BrN2O4S/c1-4-12-31-20-11-10-18(25)13-17(20)15-21-22(28)27(5-2)24(32-21)26-19-9-7-8-16(14-19)23(29)30-6-3/h7-11,13-15H,4-6,12H2,1-3H3/b21-15?,26-24-.

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

ethyl 3-[[5-[(5-bromo-2-propoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 517.45 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[5-[(5-bromo-2-propoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 5092078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).