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

C24H25BrN2O5S — CID 4765443

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

ethyl 4-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4765443) has the molecular formula C24H25BrN2O5S and a molecular weight of 533.44 g/mol. Its IUPAC name is ethyl 4-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 4765443
• Molecular Formula: C24H25BrN2O5S
• Molecular Weight: 533.44 g/mol
• Exact Mass: 532.07
• IUPAC Name: ethyl 4-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1ccc(/N=C2/SC(=Cc3cc(Br)c(OCC)cc3OCC)C(=O)N2C)cc1
• InChI: InChI=1S/C24H25BrN2O5S/c1-5-30-19-14-20(31-6-2)18(25)12-16(19)13-21-22(28)27(4)24(33-21)26-17-10-8-15(9-11-17)23(29)32-7-3/h8-14H,5-7H2,1-4H3/b21-13?,26-24+
• InChIKey: BLYJESYXTIEFJD-SYPAVBJMSA-N
• XLogP: 5.66
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.44
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
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 ethyl 4-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 4-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4765443) is ethyl 4-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2/SC(=Cc3cc(Br)c(OCC)cc3OCC)C(=O)N2C)cc1.

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

The InChIKey is BLYJESYXTIEFJD-SYPAVBJMSA-N. The full InChI is InChI=1S/C24H25BrN2O5S/c1-5-30-19-14-20(31-6-2)18(25)12-16(19)13-21-22(28)27(4)24(33-21)26-17-10-8-15(9-11-17)23(29)32-7-3/h8-14H,5-7H2,1-4H3/b21-13?,26-24+.

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

ethyl 4-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 533.44 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4765443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).