2-[(5E)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide

C29H27N3O5S — CID 126377930

About 2-[(5E)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide

2-[(5E)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 126377930) has the molecular formula C29H27N3O5S and a molecular weight of 529.62 g/mol. Its IUPAC name is 2-[(5E)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 126377930
• Molecular Formula: C29H27N3O5S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.17
• IUPAC Name: 2-[(5E)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(=O)Nc3ccccc3)C2=O)c(C)c1
• InChI: InChI=1S/C29H27N3O5S/c1-18-13-19(2)27(20(3)14-18)31-25(33)16-32-28(35)24(38-29(32)36)15-21-9-7-8-12-23(21)37-17-26(34)30-22-10-5-4-6-11-22/h4-15H,16-17H2,1-3H3,(H,30,34)(H,31,33)/b24-15+
• InChIKey: GXLSHJRRNOCLGS-BUVRLJJBSA-N
• XLogP: 5.30
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	5.30
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-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 126377930) is 2-[(5E)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(=O)Nc3ccccc3)C2=O)c(C)c1.

What is the InChIKey of 2-[(5E)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The InChIKey is GXLSHJRRNOCLGS-BUVRLJJBSA-N. The full InChI is InChI=1S/C29H27N3O5S/c1-18-13-19(2)27(20(3)14-18)31-25(33)16-32-28(35)24(38-29(32)36)15-21-9-7-8-12-23(21)37-17-26(34)30-22-10-5-4-6-11-22/h4-15H,16-17H2,1-3H3,(H,30,34)(H,31,33)/b24-15+.

What are the key properties of 2-[(5E)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

2-[(5E)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 529.62 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 126377930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).