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

C23H21ClINO6S — CID 126251122

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

ethyl 2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate (PubChem CID 126251122) has the molecular formula C23H21ClINO6S and a molecular weight of 601.85 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
• PubChem CID: 126251122
• Molecular Formula: C23H21ClINO6S
• Molecular Weight: 601.85 g/mol
• Exact Mass: 600.98
• IUPAC Name: ethyl 2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
• SMILES: CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OCC
• InChI: InChI=1S/C23H21ClINO6S/c1-3-30-18-10-15(9-17(25)21(18)32-13-20(27)31-4-2)11-19-22(28)26(23(29)33-19)12-14-5-7-16(24)8-6-14/h5-11H,3-4,12-13H2,1-2H3/b19-11+
• InChIKey: KWRVLWCEGWRNQM-YBFXNURJSA-N
• XLogP: 5.52
• 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	601.85
LogP ≤ 5	5.52
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-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate (CID 126251122) is ethyl 2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate is CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OCC.

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

The InChIKey is KWRVLWCEGWRNQM-YBFXNURJSA-N. The full InChI is InChI=1S/C23H21ClINO6S/c1-3-30-18-10-15(9-17(25)21(18)32-13-20(27)31-4-2)11-19-22(28)26(23(29)33-19)12-14-5-7-16(24)8-6-14/h5-11H,3-4,12-13H2,1-2H3/b19-11+.

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

ethyl 2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate has a molecular weight of 601.85 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate is sourced from PubChem (CID 126251122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).