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

C27H23N3O5S — CID 124664822

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

2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide (PubChem CID 124664822) has the molecular formula C27H23N3O5S and a molecular weight of 501.56 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-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
• PubChem CID: 124664822
• Molecular Formula: C27H23N3O5S
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.14
• IUPAC Name: 2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
• SMILES: Cc1cccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4)C3=O)cc2)c1
• InChI: InChI=1S/C27H23N3O5S/c1-18-6-5-9-21(14-18)29-25(32)17-35-22-12-10-19(11-13-22)15-23-26(33)30(27(34)36-23)16-24(31)28-20-7-3-2-4-8-20/h2-15H,16-17H2,1H3,(H,28,31)(H,29,32)/b23-15+
• InChIKey: UNZJSVJHOHWRJT-HZHRSRAPSA-N
• XLogP: 4.69
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	4.69
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-phenylacetamide?

The IUPAC name of 2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide (CID 124664822) is 2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide.

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-phenylacetamide?

The canonical SMILES for 2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide is Cc1cccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4)C3=O)cc2)c1.

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-phenylacetamide?

The InChIKey is UNZJSVJHOHWRJT-HZHRSRAPSA-N. The full InChI is InChI=1S/C27H23N3O5S/c1-18-6-5-9-21(14-18)29-25(32)17-35-22-12-10-19(11-13-22)15-23-26(33)30(27(34)36-23)16-24(31)28-20-7-3-2-4-8-20/h2-15H,16-17H2,1H3,(H,28,31)(H,29,32)/b23-15+.

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-phenylacetamide?

2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide has a molecular weight of 501.56 g/mol, XLogP of 4.69, 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-phenylacetamide is sourced from PubChem (CID 124664822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).