ethyl 2-[4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate

C22H20Cl2N2O5S — CID 135527530

About ethyl 2-[4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate

ethyl 2-[4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate (PubChem CID 135527530) has the molecular formula C22H20Cl2N2O5S and a molecular weight of 495.38 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
• PubChem CID: 135527530
• Molecular Formula: C22H20Cl2N2O5S
• Molecular Weight: 495.38 g/mol
• Exact Mass: 494.05
• IUPAC Name: ethyl 2-[4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(C=C2S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1OCC
• InChI: InChI=1S/C22H20Cl2N2O5S/c1-3-29-17-10-13(8-9-16(17)31-12-19(27)30-4-2)11-18-21(28)26-22(32-18)25-15-7-5-6-14(23)20(15)24/h5-11H,3-4,12H2,1-2H3,(H,25,26,28)
• InChIKey: GCQIZAXQMGZOHC-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 86.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.38
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate (CID 135527530) is ethyl 2-[4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate is CCOC(=O)COc1ccc(C=C2S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1OCC.

What is the InChIKey of ethyl 2-[4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?

The InChIKey is GCQIZAXQMGZOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O5S/c1-3-29-17-10-13(8-9-16(17)31-12-19(27)30-4-2)11-18-21(28)26-22(32-18)25-15-7-5-6-14(23)20(15)24/h5-11H,3-4,12H2,1-2H3,(H,25,26,28).

What are the key properties of ethyl 2-[4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?

ethyl 2-[4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate has a molecular weight of 495.38 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 135527530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).