ethyl 2-[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate

C21H23IN2O6S — CID 126391423

About ethyl 2-[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate

ethyl 2-[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate (PubChem CID 126391423) has the molecular formula C21H23IN2O6S and a molecular weight of 558.39 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate
• PubChem CID: 126391423
• Molecular Formula: C21H23IN2O6S
• Molecular Weight: 558.39 g/mol
• Exact Mass: 558.03
• IUPAC Name: ethyl 2-[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1I
• InChI: InChI=1S/C21H23IN2O6S/c1-2-29-19(26)13-30-16-7-6-14(10-15(16)22)11-17-20(27)24(21(28)31-17)12-18(25)23-8-4-3-5-9-23/h6-7,10-11H,2-5,8-9,12-13H2,1H3/b17-11-
• InChIKey: OAMKWJYMFYSKRJ-BOPFTXTBSA-N
• XLogP: 3.28
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.39
LogP ≤ 5	3.28
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-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate (CID 126391423) is ethyl 2-[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate is CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1I.

What is the InChIKey of ethyl 2-[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate?

The InChIKey is OAMKWJYMFYSKRJ-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H23IN2O6S/c1-2-29-19(26)13-30-16-7-6-14(10-15(16)22)11-17-20(27)24(21(28)31-17)12-18(25)23-8-4-3-5-9-23/h6-7,10-11H,2-5,8-9,12-13H2,1H3/b17-11-.

What are the key properties of ethyl 2-[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate?

ethyl 2-[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate has a molecular weight of 558.39 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate is sourced from PubChem (CID 126391423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).