2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide

C22H19BrN2O6S — CID 126224888

About 2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide

2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide (PubChem CID 126224888) has the molecular formula C22H19BrN2O6S and a molecular weight of 519.37 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide
• PubChem CID: 126224888
• Molecular Formula: C22H19BrN2O6S
• Molecular Weight: 519.37 g/mol
• Exact Mass: 518.01
• IUPAC Name: 2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)ccc1OCC(N)=O
• InChI: InChI=1S/C22H19BrN2O6S/c1-2-30-18-9-13(3-8-17(18)31-12-20(24)27)10-19-21(28)25(22(29)32-19)11-16(26)14-4-6-15(23)7-5-14/h3-10H,2,11-12H2,1H3,(H2,24,27)/b19-10-
• InChIKey: JSOKSAVYNWIZDT-GRSHGNNSSA-N
• XLogP: 3.63
• TPSA: 116.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.37
LogP ≤ 5	3.63
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-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide?

The IUPAC name of 2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide (CID 126224888) is 2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide.

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

The canonical SMILES for 2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide is CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)ccc1OCC(N)=O.

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

The InChIKey is JSOKSAVYNWIZDT-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H19BrN2O6S/c1-2-30-18-9-13(3-8-17(18)31-12-20(24)27)10-19-21(28)25(22(29)32-19)11-16(26)14-4-6-15(23)7-5-14/h3-10H,2,11-12H2,1H3,(H2,24,27)/b19-10-.

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

2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide has a molecular weight of 519.37 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide is sourced from PubChem (CID 126224888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).