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

C28H25N3O5S — CID 126158364

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

2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 126158364) has the molecular formula C28H25N3O5S and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 126158364
• Molecular Formula: C28H25N3O5S
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.15
• IUPAC Name: 2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)C2=O)cc1
• InChI: InChI=1S/C28H25N3O5S/c1-18-6-10-21(11-7-18)29-25(32)16-31-27(34)24(37-28(31)35)15-20-8-12-23(13-9-20)36-17-26(33)30-22-5-3-4-19(2)14-22/h3-15H,16-17H2,1-2H3,(H,29,32)(H,30,33)/b24-15+
• InChIKey: DFXNQCSJJCZPEO-BUVRLJJBSA-N
• XLogP: 5.00
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
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 2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (CID 126158364) is 2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)C2=O)cc1.

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

The InChIKey is DFXNQCSJJCZPEO-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H25N3O5S/c1-18-6-10-21(11-7-18)29-25(32)16-31-27(34)24(37-28(31)35)15-20-8-12-23(13-9-20)36-17-26(33)30-22-5-3-4-19(2)14-22/h3-15H,16-17H2,1-2H3,(H,29,32)(H,30,33)/b24-15+.

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

2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 515.59 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126158364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).