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

C25H28N2O4S — CID 126379099

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

2-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 126379099) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 126379099
• Molecular Formula: C25H28N2O4S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.18
• IUPAC Name: 2-[(5Z)-5-[[4-(2-methylpropoxy)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\c3ccc(OCC(C)C)cc3)C2=O)c(C)c1
• InChI: InChI=1S/C25H28N2O4S/c1-15(2)14-31-20-8-6-19(7-9-20)12-21-24(29)27(25(30)32-21)13-22(28)26-23-17(4)10-16(3)11-18(23)5/h6-12,15H,13-14H2,1-5H3,(H,26,28)/b21-12-
• InChIKey: RJCQLIWNTHUFMI-MTJSOVHGSA-N
• XLogP: 5.32
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 126379099) is 2-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[[4-(2-methylpropoxy)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\c3ccc(OCC(C)C)cc3)C2=O)c(C)c1.

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

The InChIKey is RJCQLIWNTHUFMI-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-15(2)14-31-20-8-6-19(7-9-20)12-21-24(29)27(25(30)32-21)13-22(28)26-23-17(4)10-16(3)11-18(23)5/h6-12,15H,13-14H2,1-5H3,(H,26,28)/b21-12-.

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

2-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 452.58 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 126379099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).