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

C26H22N2O4S2 — CID 126162593

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

2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 126162593) has the molecular formula C26H22N2O4S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
• PubChem CID: 126162593
• Molecular Formula: C26H22N2O4S2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.10
• IUPAC Name: 2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
• SMILES: CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4)c3)C2=O)c1
• InChI: InChI=1S/C26H22N2O4S2/c1-33-22-12-6-10-20(15-22)27-24(29)16-28-25(30)23(34-26(28)31)14-19-9-5-11-21(13-19)32-17-18-7-3-2-4-8-18/h2-15H,16-17H2,1H3,(H,27,29)/b23-14+
• InChIKey: RXTWDLXOCNKUCF-OEAKJJBVSA-N
• XLogP: 5.66
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
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)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?

The IUPAC name of 2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 126162593) is 2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4)c3)C2=O)c1.

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

The InChIKey is RXTWDLXOCNKUCF-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H22N2O4S2/c1-33-22-12-6-10-20(15-22)27-24(29)16-28-25(30)23(34-26(28)31)14-19-9-5-11-21(13-19)32-17-18-7-3-2-4-8-18/h2-15H,16-17H2,1H3,(H,27,29)/b23-14+.

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

2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 490.61 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 126162593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).