N-(4-bromophenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C28H25BrN2O5S — CID 126167459

About N-(4-bromophenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-bromophenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126167459) has the molecular formula C28H25BrN2O5S and a molecular weight of 581.49 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126167459
• Molecular Formula: C28H25BrN2O5S
• Molecular Weight: 581.49 g/mol
• Exact Mass: 580.07
• IUPAC Name: N-(4-bromophenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)ccc1OCc1cccc(C)c1
• InChI: InChI=1S/C28H25BrN2O5S/c1-3-35-24-14-19(7-12-23(24)36-17-20-6-4-5-18(2)13-20)15-25-27(33)31(28(34)37-25)16-26(32)30-22-10-8-21(29)9-11-22/h4-15H,3,16-17H2,1-2H3,(H,30,32)/b25-15-
• InChIKey: ZAWXKXFUXNRCIQ-MYYYXRDXSA-N
• XLogP: 6.41
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.49
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-bromophenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126167459) is N-(4-bromophenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-bromophenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)ccc1OCc1cccc(C)c1.

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

The InChIKey is ZAWXKXFUXNRCIQ-MYYYXRDXSA-N. The full InChI is InChI=1S/C28H25BrN2O5S/c1-3-35-24-14-19(7-12-23(24)36-17-20-6-4-5-18(2)13-20)15-25-27(33)31(28(34)37-25)16-26(32)30-22-10-8-21(29)9-11-22/h4-15H,3,16-17H2,1-2H3,(H,30,32)/b25-15-.

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

N-(4-bromophenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 581.49 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126167459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).