2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide

C31H33N3O4S — CID 126283273

About 2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide

2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 126283273) has the molecular formula C31H33N3O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 126283273
• Molecular Formula: C31H33N3O4S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.22
• IUPAC Name: 2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
• SMILES: CCN(CC)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)c(OCc2ccccc2)c1
• InChI: InChI=1S/C31H33N3O4S/c1-5-33(6-2)25-16-15-24(27(18-25)38-20-23-12-8-7-9-13-23)17-28-30(36)34(31(37)39-28)19-29(35)32-26-14-10-11-21(3)22(26)4/h7-18H,5-6,19-20H2,1-4H3,(H,32,35)/b28-17+
• InChIKey: ZEAFJTSZMRJIFY-OGLMXYFKSA-N
• XLogP: 6.40
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide (CID 126283273) is 2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide is CCN(CC)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)c(OCc2ccccc2)c1.

What is the InChIKey of 2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide?

The InChIKey is ZEAFJTSZMRJIFY-OGLMXYFKSA-N. The full InChI is InChI=1S/C31H33N3O4S/c1-5-33(6-2)25-16-15-24(27(18-25)38-20-23-12-8-7-9-13-23)17-28-30(36)34(31(37)39-28)19-29(35)32-26-14-10-11-21(3)22(26)4/h7-18H,5-6,19-20H2,1-4H3,(H,32,35)/b28-17+.

What are the key properties of 2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide?

2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 543.69 g/mol, XLogP of 6.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 126283273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).