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

C23H23NO6S — CID 126013646

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

methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate (PubChem CID 126013646) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
• PubChem CID: 126013646
• Molecular Formula: C23H23NO6S
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.12
• IUPAC Name: methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCC(=O)OC
• InChI: InChI=1S/C23H23NO6S/c1-3-29-19-13-17(9-10-18(19)30-15-21(25)28-2)14-20-22(26)24(23(27)31-20)12-11-16-7-5-4-6-8-16/h4-10,13-14H,3,11-12,15H2,1-2H3/b20-14-
• InChIKey: NEGCRRCIHACAJX-ZHZULCJRSA-N
• XLogP: 3.92
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?

The IUPAC name of methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate (CID 126013646) is methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate.

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

The canonical SMILES for methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate is CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCC(=O)OC.

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

The InChIKey is NEGCRRCIHACAJX-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-3-29-19-13-17(9-10-18(19)30-15-21(25)28-2)14-20-22(26)24(23(27)31-20)12-11-16-7-5-4-6-8-16/h4-10,13-14H,3,11-12,15H2,1-2H3/b20-14-.

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

methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate has a molecular weight of 441.51 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 126013646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).