4-[[5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C20H16I2N2O4S — CID 4764918

About 4-[[5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4764918) has the molecular formula C20H16I2N2O4S and a molecular weight of 634.23 g/mol. Its IUPAC name is 4-[[5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 4764918
• Molecular Formula: C20H16I2N2O4S
• Molecular Weight: 634.23 g/mol
• Exact Mass: 633.89
• IUPAC Name: 4-[[5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCN1C(=O)C(=Cc2cc(I)cc(I)c2OC)S/C1=N\c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C20H16I2N2O4S/c1-3-24-18(25)16(9-12-8-13(21)10-15(22)17(12)28-2)29-20(24)23-14-6-4-11(5-7-14)19(26)27/h4-10H,3H2,1-2H3,(H,26,27)/b16-9?,23-20-
• InChIKey: RUODXNIPPHSOLH-ULFQZMJOSA-N
• XLogP: 5.23
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.23
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 4-[[5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 4-[[5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4764918) is 4-[[5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 4-[[5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)C(=Cc2cc(I)cc(I)c2OC)S/C1=N\c1ccc(C(=O)O)cc1.

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

The InChIKey is RUODXNIPPHSOLH-ULFQZMJOSA-N. The full InChI is InChI=1S/C20H16I2N2O4S/c1-3-24-18(25)16(9-12-8-13(21)10-15(22)17(12)28-2)29-20(24)23-14-6-4-11(5-7-14)19(26)27/h4-10H,3H2,1-2H3,(H,26,27)/b16-9?,23-20-.

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

4-[[5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 634.23 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4764918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).