N-(4-ethoxyphenyl)-2-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

C26H22N2O4S2 — CID 16629278

About N-(4-ethoxyphenyl)-2-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

N-(4-ethoxyphenyl)-2-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 16629278) has the molecular formula C26H22N2O4S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 16629278
• Molecular Formula: C26H22N2O4S2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.10
• IUPAC Name: N-(4-ethoxyphenyl)-2-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)/C(=C/c3cccc(Oc4ccccc4)c3)SC2=S)cc1
• InChI: InChI=1S/C26H22N2O4S2/c1-2-31-20-13-11-19(12-14-20)27-24(29)17-28-25(30)23(34-26(28)33)16-18-7-6-10-22(15-18)32-21-8-4-3-5-9-21/h3-16H,2,17H2,1H3,(H,27,29)/b23-16-
• InChIKey: DBTZAFIEHZDYGR-KQWNVCNZSA-N
• XLogP: 5.72
• TPSA: 67.87 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	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 16629278) is N-(4-ethoxyphenyl)-2-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-2-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is CCOc1ccc(NC(=O)CN2C(=O)/C(=C/c3cccc(Oc4ccccc4)c3)SC2=S)cc1.

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

The InChIKey is DBTZAFIEHZDYGR-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H22N2O4S2/c1-2-31-20-13-11-19(12-14-20)27-24(29)17-28-25(30)23(34-26(28)33)16-18-7-6-10-22(15-18)32-21-8-4-3-5-9-21/h3-16H,2,17H2,1H3,(H,27,29)/b23-16-.

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

N-(4-ethoxyphenyl)-2-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 490.61 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 16629278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).