ethyl 2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C24H24INO6S — CID 126060860

About ethyl 2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

ethyl 2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126060860) has the molecular formula C24H24INO6S and a molecular weight of 581.43 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126060860
• Molecular Formula: C24H24INO6S
• Molecular Weight: 581.43 g/mol
• Exact Mass: 581.04
• IUPAC Name: ethyl 2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCOC(=O)CN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(C)cc3)c(OCC)c2)C1=O
• InChI: InChI=1S/C24H24INO6S/c1-4-30-19-11-17(10-18(25)22(19)32-14-16-8-6-15(3)7-9-16)12-20-23(28)26(24(29)33-20)13-21(27)31-5-2/h6-12H,4-5,13-14H2,1-3H3/b20-12+
• InChIKey: GGLAZZLCCBNQIX-UDWIEESQSA-N
• XLogP: 5.18
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.43
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 ethyl 2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of ethyl 2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126060860) is ethyl 2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for ethyl 2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for ethyl 2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(C)cc3)c(OCC)c2)C1=O.

What is the InChIKey of ethyl 2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is GGLAZZLCCBNQIX-UDWIEESQSA-N. The full InChI is InChI=1S/C24H24INO6S/c1-4-30-19-11-17(10-18(25)22(19)32-14-16-8-6-15(3)7-9-16)12-20-23(28)26(24(29)33-20)13-21(27)31-5-2/h6-12H,4-5,13-14H2,1-3H3/b20-12+.

What are the key properties of ethyl 2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

ethyl 2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 581.43 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126060860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).