2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide

C25H20N2O4S — CID 2170826

About 2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide

2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 2170826) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 2170826
• Molecular Formula: C25H20N2O4S
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.11
• IUPAC Name: 2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccc(Oc4ccccc4)c3)C2=O)cc1
• InChI: InChI=1S/C25H20N2O4S/c1-17-10-12-19(13-11-17)26-23(28)16-27-24(29)22(32-25(27)30)15-18-6-5-9-21(14-18)31-20-7-3-2-4-8-20/h2-15H,16H2,1H3,(H,26,28)/b22-15-
• InChIKey: LKOXXXNPZCEGCB-JCMHNJIXSA-N
• XLogP: 5.46
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	5.46
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)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (CID 2170826) is 2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccc(Oc4ccccc4)c3)C2=O)cc1.

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

The InChIKey is LKOXXXNPZCEGCB-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H20N2O4S/c1-17-10-12-19(13-11-17)26-23(28)16-27-24(29)22(32-25(27)30)15-18-6-5-9-21(14-18)31-20-7-3-2-4-8-20/h2-15H,16H2,1H3,(H,26,28)/b22-15-.

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

2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 444.51 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2170826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).