(5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C19H22INO4S — CID 126139143

About (5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126139143) has the molecular formula C19H22INO4S and a molecular weight of 487.36 g/mol. Its IUPAC name is (5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126139143
• Molecular Formula: C19H22INO4S
• Molecular Weight: 487.36 g/mol
• Exact Mass: 487.03
• IUPAC Name: (5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(I)c1O
• InChI: InChI=1S/C19H22INO4S/c1-2-25-15-9-13(8-14(20)17(15)22)10-16-18(23)21(19(24)26-16)11-12-6-4-3-5-7-12/h8-10,12,22H,2-7,11H2,1H3/b16-10+
• InChIKey: KFRLUMMUIXGNPR-MHWRWJLKSA-N
• XLogP: 5.01
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.36
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126139143) is (5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(I)c1O.

What is the InChIKey of (5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is KFRLUMMUIXGNPR-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H22INO4S/c1-2-25-15-9-13(8-14(20)17(15)22)10-16-18(23)21(19(24)26-16)11-12-6-4-3-5-7-12/h8-10,12,22H,2-7,11H2,1H3/b16-10+.

What are the key properties of (5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 487.36 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126139143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).