N-(2-bromophenyl)-2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C24H25BrN2O5S — CID 126336169

About N-(2-bromophenyl)-2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2-bromophenyl)-2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126336169) has the molecular formula C24H25BrN2O5S and a molecular weight of 533.44 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-bromophenyl)-2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126336169
• Molecular Formula: C24H25BrN2O5S
• Molecular Weight: 533.44 g/mol
• Exact Mass: 532.07
• IUPAC Name: N-(2-bromophenyl)-2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1OCC
• InChI: InChI=1S/C24H25BrN2O5S/c1-3-5-12-32-19-11-10-16(13-20(19)31-4-2)14-21-23(29)27(24(30)33-21)15-22(28)26-18-9-7-6-8-17(18)25/h6-11,13-14H,3-5,12,15H2,1-2H3,(H,26,28)/b21-14-
• InChIKey: JAYIQVDYWPXDIU-STZFKDTASA-N
• XLogP: 5.70
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.44
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2-bromophenyl)-2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126336169) is N-(2-bromophenyl)-2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(2-bromophenyl)-2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(2-bromophenyl)-2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1OCC.

What is the InChIKey of N-(2-bromophenyl)-2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is JAYIQVDYWPXDIU-STZFKDTASA-N. The full InChI is InChI=1S/C24H25BrN2O5S/c1-3-5-12-32-19-11-10-16(13-20(19)31-4-2)14-21-23(29)27(24(30)33-21)15-22(28)26-18-9-7-6-8-17(18)25/h6-11,13-14H,3-5,12,15H2,1-2H3,(H,26,28)/b21-14-.

What are the key properties of N-(2-bromophenyl)-2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(2-bromophenyl)-2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 533.44 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromophenyl)-2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126336169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).