ethyl 2-[4-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate

C24H23ClN2O7S — CID 126359658

About ethyl 2-[4-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate

ethyl 2-[4-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate (PubChem CID 126359658) has the molecular formula C24H23ClN2O7S and a molecular weight of 518.98 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
• PubChem CID: 126359658
• Molecular Formula: C24H23ClN2O7S
• Molecular Weight: 518.98 g/mol
• Exact Mass: 518.09
• IUPAC Name: ethyl 2-[4-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1OCC
• InChI: InChI=1S/C24H23ClN2O7S/c1-3-32-19-11-15(5-10-18(19)34-14-22(29)33-4-2)12-20-23(30)27(24(31)35-20)13-21(28)26-17-8-6-16(25)7-9-17/h5-12H,3-4,13-14H2,1-2H3,(H,26,28)/b20-12-
• InChIKey: ZAJGEHCNLRWRGD-NDENLUEZSA-N
• XLogP: 4.36
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.98
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate (CID 126359658) is ethyl 2-[4-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate is CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1OCC.

What is the InChIKey of ethyl 2-[4-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?

The InChIKey is ZAJGEHCNLRWRGD-NDENLUEZSA-N. The full InChI is InChI=1S/C24H23ClN2O7S/c1-3-32-19-11-15(5-10-18(19)34-14-22(29)33-4-2)12-20-23(30)27(24(31)35-20)13-21(28)26-17-8-6-16(25)7-9-17/h5-12H,3-4,13-14H2,1-2H3,(H,26,28)/b20-12-.

What are the key properties of ethyl 2-[4-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?

ethyl 2-[4-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate has a molecular weight of 518.98 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 126359658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).