3-[[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C24H23IN2O7S — CID 126063945

About 3-[[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 126063945) has the molecular formula C24H23IN2O7S and a molecular weight of 610.43 g/mol. Its IUPAC name is 3-[[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 126063945
• Molecular Formula: C24H23IN2O7S
• Molecular Weight: 610.43 g/mol
• Exact Mass: 610.03
• IUPAC Name: 3-[[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OCC
• InChI: InChI=1S/C24H23IN2O7S/c1-4-32-18-10-14(9-17(25)21(18)34-13-20(28)33-5-2)11-19-22(29)27(3)24(35-19)26-16-8-6-7-15(12-16)23(30)31/h6-12H,4-5,13H2,1-3H3,(H,30,31)/b19-11+,26-24-
• InChIKey: KAVWTNIAJPKATQ-KJEQNGCBSA-N
• XLogP: 4.56
• TPSA: 114.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.43
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 3-[[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 126063945) is 3-[[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 3-[[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 3-[[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OCC.

What is the InChIKey of 3-[[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

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

What are the key properties of 3-[[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

3-[[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 610.43 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 126063945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).