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

C29H28N2O6S — CID 126115541

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

N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126115541) has the molecular formula C29H28N2O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126115541
• Molecular Formula: C29H28N2O6S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.17
• IUPAC Name: N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4cccc(C)c4)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C29H28N2O6S/c1-4-36-23-11-9-22(10-12-23)30-27(32)17-31-28(33)26(38-29(31)34)16-20-8-13-24(25(15-20)35-3)37-18-21-7-5-6-19(2)14-21/h5-16H,4,17-18H2,1-3H3,(H,30,32)/b26-16+
• InChIKey: ZUTBZIFLEUCMSC-WGOQTCKBSA-N
• XLogP: 5.66
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	5.66
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 N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126115541) is N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4cccc(C)c4)c(OC)c3)C2=O)cc1.

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

The InChIKey is ZUTBZIFLEUCMSC-WGOQTCKBSA-N. The full InChI is InChI=1S/C29H28N2O6S/c1-4-36-23-11-9-22(10-12-23)30-27(32)17-31-28(33)26(38-29(31)34)16-20-8-13-24(25(15-20)35-3)37-18-21-7-5-6-19(2)14-21/h5-16H,4,17-18H2,1-3H3,(H,30,32)/b26-16+.

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

N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 532.62 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126115541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).