ethyl 2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate

C23H20INO7S — CID 126225883

About ethyl 2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate

ethyl 2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate (PubChem CID 126225883) has the molecular formula C23H20INO7S and a molecular weight of 581.38 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
• PubChem CID: 126225883
• Molecular Formula: C23H20INO7S
• Molecular Weight: 581.38 g/mol
• Exact Mass: 581.00
• IUPAC Name: ethyl 2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1OC
• InChI: InChI=1S/C23H20INO7S/c1-3-31-20(27)13-32-21-16(24)9-14(10-18(21)30-2)11-19-22(28)25(23(29)33-19)12-17(26)15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3/b19-11+
• InChIKey: PAIPGELQUQLEEQ-YBFXNURJSA-N
• XLogP: 4.16
• TPSA: 99.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.38
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate (CID 126225883) is ethyl 2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1OC.

What is the InChIKey of ethyl 2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate?

The InChIKey is PAIPGELQUQLEEQ-YBFXNURJSA-N. The full InChI is InChI=1S/C23H20INO7S/c1-3-31-20(27)13-32-21-16(24)9-14(10-18(21)30-2)11-19-22(28)25(23(29)33-19)12-17(26)15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3/b19-11+.

What are the key properties of ethyl 2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate?

ethyl 2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate has a molecular weight of 581.38 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126225883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).