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

C25H19ClN2O4S — CID 126164352

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

N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126164352) has the molecular formula C25H19ClN2O4S and a molecular weight of 478.96 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126164352
• Molecular Formula: C25H19ClN2O4S
• Molecular Weight: 478.96 g/mol
• Exact Mass: 478.08
• IUPAC Name: N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C25H19ClN2O4S/c26-19-7-4-8-20(14-19)27-23(29)15-28-24(30)22(33-25(28)31)13-17-9-11-21(12-10-17)32-16-18-5-2-1-3-6-18/h1-14H,15-16H2,(H,27,29)/b22-13+
• InChIKey: XHCCHJTXBXHDGV-LPYMAVHISA-N
• XLogP: 5.59
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.96
LogP ≤ 5	5.59
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 N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 126164352) is N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O)Nc1cccc(Cl)c1.

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

The InChIKey is XHCCHJTXBXHDGV-LPYMAVHISA-N. The full InChI is InChI=1S/C25H19ClN2O4S/c26-19-7-4-8-20(14-19)27-23(29)15-28-24(30)22(33-25(28)31)13-17-9-11-21(12-10-17)32-16-18-5-2-1-3-6-18/h1-14H,15-16H2,(H,27,29)/b22-13+.

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

N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 478.96 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126164352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).