ethyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate

C20H14ClI2NO5S — CID 126221679

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

ethyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate (PubChem CID 126221679) has the molecular formula C20H14ClI2NO5S and a molecular weight of 669.66 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate
• PubChem CID: 126221679
• Molecular Formula: C20H14ClI2NO5S
• Molecular Weight: 669.66 g/mol
• Exact Mass: 668.84
• IUPAC Name: ethyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate
• SMILES: CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1I
• InChI: InChI=1S/C20H14ClI2NO5S/c1-2-28-17(25)10-29-18-14(22)6-11(7-15(18)23)8-16-19(26)24(20(27)30-16)13-5-3-4-12(21)9-13/h3-9H,2,10H2,1H3/b16-8+
• InChIKey: ZRFKXVCVNDWSDJ-LZYBPNLTSA-N
• XLogP: 5.73
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.66
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate (CID 126221679) is ethyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate is CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1I.

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

The InChIKey is ZRFKXVCVNDWSDJ-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H14ClI2NO5S/c1-2-28-17(25)10-29-18-14(22)6-11(7-15(18)23)8-16-19(26)24(20(27)30-16)13-5-3-4-12(21)9-13/h3-9H,2,10H2,1H3/b16-8+.

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

ethyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate has a molecular weight of 669.66 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate is sourced from PubChem (CID 126221679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).