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

C21H19IN2O5S — CID 1229062

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

3-[[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 1229062) has the molecular formula C21H19IN2O5S and a molecular weight of 538.36 g/mol. Its IUPAC name is 3-[[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 1229062
• Molecular Formula: C21H19IN2O5S
• Molecular Weight: 538.36 g/mol
• Exact Mass: 538.01
• IUPAC Name: 3-[[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc(I)c1OC
• InChI: InChI=1S/C21H19IN2O5S/c1-4-29-16-9-12(8-15(22)18(16)28-3)10-17-19(25)24(2)21(30-17)23-14-7-5-6-13(11-14)20(26)27/h5-11H,4H2,1-3H3,(H,26,27)/b17-10+,23-21-
• InChIKey: ZZNIWPNUOZYEMF-HLNFITAXSA-N
• XLogP: 4.63
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.36
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-5-iodo-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 1229062) is 3-[[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 3-[[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc(I)c1OC.

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

The InChIKey is ZZNIWPNUOZYEMF-HLNFITAXSA-N. The full InChI is InChI=1S/C21H19IN2O5S/c1-4-29-16-9-12(8-15(22)18(16)28-3)10-17-19(25)24(2)21(30-17)23-14-7-5-6-13(11-14)20(26)27/h5-11H,4H2,1-3H3,(H,26,27)/b17-10+,23-21-.

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

3-[[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 538.36 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 1229062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).