methyl 2-[2-ethoxy-4-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C22H20N2O8S — CID 3822992

About methyl 2-[2-ethoxy-4-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

methyl 2-[2-ethoxy-4-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 3822992) has the molecular formula C22H20N2O8S and a molecular weight of 472.48 g/mol. Its IUPAC name is methyl 2-[2-ethoxy-4-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-ethoxy-4-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 3822992
• Molecular Formula: C22H20N2O8S
• Molecular Weight: 472.48 g/mol
• Exact Mass: 472.09
• IUPAC Name: methyl 2-[2-ethoxy-4-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOc1cc(C=C2SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)ccc1OCC(=O)OC
• InChI: InChI=1S/C22H20N2O8S/c1-3-31-18-10-14(7-8-17(18)32-13-20(25)30-2)11-19-21(26)23(22(27)33-19)12-15-5-4-6-16(9-15)24(28)29/h4-11H,3,12-13H2,1-2H3
• InChIKey: YDGLUSAZPXAMLM-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 125.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.48
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-ethoxy-4-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-ethoxy-4-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 3822992) is methyl 2-[2-ethoxy-4-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[2-ethoxy-4-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[2-ethoxy-4-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOc1cc(C=C2SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)ccc1OCC(=O)OC.

What is the InChIKey of methyl 2-[2-ethoxy-4-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The InChIKey is YDGLUSAZPXAMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O8S/c1-3-31-18-10-14(7-8-17(18)32-13-20(25)30-2)11-19-21(26)23(22(27)33-19)12-15-5-4-6-16(9-15)24(28)29/h4-11H,3,12-13H2,1-2H3.

What are the key properties of methyl 2-[2-ethoxy-4-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

methyl 2-[2-ethoxy-4-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 472.48 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-ethoxy-4-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 3822992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).