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

C24H23IN2O7S — CID 3983862

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

methyl 3-[[5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 3983862) has the molecular formula C24H23IN2O7S and a molecular weight of 610.43 g/mol. Its IUPAC name is methyl 3-[[5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 3983862
• Molecular Formula: C24H23IN2O7S
• Molecular Weight: 610.43 g/mol
• Exact Mass: 610.03
• IUPAC Name: methyl 3-[[5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)COc1c(I)cc(C=C2S/C(=N/c3cccc(C(=O)OC)c3)N(C)C2=O)cc1OC
• InChI: InChI=1S/C24H23IN2O7S/c1-5-33-20(28)13-34-21-17(25)9-14(10-18(21)31-3)11-19-22(29)27(2)24(35-19)26-16-8-6-7-15(12-16)23(30)32-4/h6-12H,5,13H2,1-4H3/b19-11?,26-24+
• InChIKey: RADAMZOPXIVTSL-JSEYJXAHSA-N
• XLogP: 4.26
• TPSA: 103.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.43
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of methyl 3-[[5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 3983862) is methyl 3-[[5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for methyl 3-[[5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)COc1c(I)cc(C=C2S/C(=N/c3cccc(C(=O)OC)c3)N(C)C2=O)cc1OC.

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

The InChIKey is RADAMZOPXIVTSL-JSEYJXAHSA-N. The full InChI is InChI=1S/C24H23IN2O7S/c1-5-33-20(28)13-34-21-17(25)9-14(10-18(21)31-3)11-19-22(29)27(2)24(35-19)26-16-8-6-7-15(12-16)23(30)32-4/h6-12H,5,13H2,1-4H3/b19-11?,26-24+.

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

methyl 3-[[5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 610.43 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 3983862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).