ethyl 3-[[5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C24H25IN2O5S — CID 5234847

About ethyl 3-[[5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 3-[[5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 5234847) has the molecular formula C24H25IN2O5S and a molecular weight of 580.44 g/mol. Its IUPAC name is ethyl 3-[[5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 5234847
• Molecular Formula: C24H25IN2O5S
• Molecular Weight: 580.44 g/mol
• Exact Mass: 580.05
• IUPAC Name: ethyl 3-[[5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1cccc(/N=C2\SC(=Cc3cc(I)c(OCC)c(OC)c3)C(=O)N2CC)c1
• InChI: InChI=1S/C24H25IN2O5S/c1-5-27-22(28)20(13-15-11-18(25)21(31-6-2)19(12-15)30-4)33-24(27)26-17-10-8-9-16(14-17)23(29)32-7-3/h8-14H,5-7H2,1-4H3/b20-13?,26-24-
• InChIKey: KQYUSLCOKBICDI-MYMCYTLDSA-N
• XLogP: 5.50
• 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	580.44
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 3-[[5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 5234847) is ethyl 3-[[5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 3-[[5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1cccc(/N=C2\SC(=Cc3cc(I)c(OCC)c(OC)c3)C(=O)N2CC)c1.

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

The InChIKey is KQYUSLCOKBICDI-MYMCYTLDSA-N. The full InChI is InChI=1S/C24H25IN2O5S/c1-5-27-22(28)20(13-15-11-18(25)21(31-6-2)19(12-15)30-4)33-24(27)26-17-10-8-9-16(14-17)23(29)32-7-3/h8-14H,5-7H2,1-4H3/b20-13?,26-24-.

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

ethyl 3-[[5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 580.44 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 5234847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).