(5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C29H25ClINO4S — CID 126251281

About (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126251281) has the molecular formula C29H25ClINO4S and a molecular weight of 645.95 g/mol. Its IUPAC name is (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126251281
• Molecular Formula: C29H25ClINO4S
• Molecular Weight: 645.95 g/mol
• Exact Mass: 645.02
• IUPAC Name: (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C=CCc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(OCC)c1OCc1ccc(I)cc1
• InChI: InChI=1S/C29H25ClINO4S/c1-3-5-22-14-21(15-25(35-4-2)27(22)36-18-20-8-12-24(31)13-9-20)16-26-28(33)32(29(34)37-26)17-19-6-10-23(30)11-7-19/h3,6-16H,1,4-5,17-18H2,2H3/b26-16+
• InChIKey: NLAYVYZBCCFTIU-WGOQTCKBSA-N
• XLogP: 7.89
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.95
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126251281) is (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is C=CCc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(OCC)c1OCc1ccc(I)cc1.

What is the InChIKey of (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is NLAYVYZBCCFTIU-WGOQTCKBSA-N. The full InChI is InChI=1S/C29H25ClINO4S/c1-3-5-22-14-21(15-25(35-4-2)27(22)36-18-20-8-12-24(31)13-9-20)16-26-28(33)32(29(34)37-26)17-19-6-10-23(30)11-7-19/h3,6-16H,1,4-5,17-18H2,2H3/b26-16+.

What are the key properties of (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 645.95 g/mol, XLogP of 7.89, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126251281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).