N-(2-bromophenyl)-2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C31H30BrN3O6S — CID 126345628

About N-(2-bromophenyl)-2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2-bromophenyl)-2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126345628) has the molecular formula C31H30BrN3O6S and a molecular weight of 652.57 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-bromophenyl)-2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126345628
• Molecular Formula: C31H30BrN3O6S
• Molecular Weight: 652.57 g/mol
• Exact Mass: 651.10
• IUPAC Name: N-(2-bromophenyl)-2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)ccc1OCC(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C31H30BrN3O6S/c1-4-40-26-15-20(13-14-25(26)41-18-29(37)33-23-11-7-5-9-21(23)19(2)3)16-27-30(38)35(31(39)42-27)17-28(36)34-24-12-8-6-10-22(24)32/h5-16,19H,4,17-18H2,1-3H3,(H,33,37)(H,34,36)/b27-16+
• InChIKey: JBJUGOCWWKVGAI-JVWAILMASA-N
• XLogP: 6.66
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.57
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
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 N-(2-bromophenyl)-2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2-bromophenyl)-2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126345628) is N-(2-bromophenyl)-2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(2-bromophenyl)-2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(2-bromophenyl)-2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)ccc1OCC(=O)Nc1ccccc1C(C)C.

What is the InChIKey of N-(2-bromophenyl)-2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is JBJUGOCWWKVGAI-JVWAILMASA-N. The full InChI is InChI=1S/C31H30BrN3O6S/c1-4-40-26-15-20(13-14-25(26)41-18-29(37)33-23-11-7-5-9-21(23)19(2)3)16-27-30(38)35(31(39)42-27)17-28(36)34-24-12-8-6-10-22(24)32/h5-16,19H,4,17-18H2,1-3H3,(H,33,37)(H,34,36)/b27-16+.

What are the key properties of N-(2-bromophenyl)-2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(2-bromophenyl)-2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 652.57 g/mol, XLogP of 6.66, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromophenyl)-2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126345628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).