2-[2-chloro-4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide

C28H22ClN3O5S — CID 126178518

About 2-[2-chloro-4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide

2-[2-chloro-4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide (PubChem CID 126178518) has the molecular formula C28H22ClN3O5S and a molecular weight of 548.02 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide
• PubChem CID: 126178518
• Molecular Formula: C28H22ClN3O5S
• Molecular Weight: 548.02 g/mol
• Exact Mass: 547.10
• IUPAC Name: 2-[2-chloro-4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C28H22ClN3O5S/c1-2-36-23-13-18(12-22(29)26(23)37-17-25(33)31-21-10-4-3-5-11-21)14-24-27(34)32(28(35)38-24)16-20-9-7-6-8-19(20)15-30/h3-14H,2,16-17H2,1H3,(H,31,33)/b24-14+
• InChIKey: DWCUDJQTRNZQNY-ZVHZXABRSA-N
• XLogP: 5.86
• TPSA: 108.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.02
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
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 2-[2-chloro-4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-chloro-4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide (CID 126178518) is 2-[2-chloro-4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2-chloro-4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2-chloro-4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide is CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[2-chloro-4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide?

The InChIKey is DWCUDJQTRNZQNY-ZVHZXABRSA-N. The full InChI is InChI=1S/C28H22ClN3O5S/c1-2-36-23-13-18(12-22(29)26(23)37-17-25(33)31-21-10-4-3-5-11-21)14-24-27(34)32(28(35)38-24)16-20-9-7-6-8-19(20)15-30/h3-14H,2,16-17H2,1H3,(H,31,33)/b24-14+.

What are the key properties of 2-[2-chloro-4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide?

2-[2-chloro-4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide has a molecular weight of 548.02 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126178518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).