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

C23H21ClN2O7S — CID 126243330

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

ethyl 2-[4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 126243330) has the molecular formula C23H21ClN2O7S and a molecular weight of 504.95 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
• PubChem CID: 126243330
• Molecular Formula: C23H21ClN2O7S
• Molecular Weight: 504.95 g/mol
• Exact Mass: 504.08
• IUPAC Name: ethyl 2-[4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1OC
• InChI: InChI=1S/C23H21ClN2O7S/c1-3-32-21(28)13-33-17-9-8-14(10-18(17)31-2)11-19-22(29)26(23(30)34-19)12-20(27)25-16-7-5-4-6-15(16)24/h4-11H,3,12-13H2,1-2H3,(H,25,27)/b19-11+
• InChIKey: JMADKXHNVWUIBG-YBFXNURJSA-N
• XLogP: 3.97
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.95
LogP ≤ 5	3.97
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-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate (CID 126243330) is ethyl 2-[4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1OC.

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

The InChIKey is JMADKXHNVWUIBG-YBFXNURJSA-N. The full InChI is InChI=1S/C23H21ClN2O7S/c1-3-32-21(28)13-33-17-9-8-14(10-18(17)31-2)11-19-22(29)26(23(30)34-19)12-20(27)25-16-7-5-4-6-15(16)24/h4-11H,3,12-13H2,1-2H3,(H,25,27)/b19-11+.

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

ethyl 2-[4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 504.95 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 126243330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).