2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-ethylphenyl)acetamide

C29H28N2O4S2 — CID 126271284

About 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-ethylphenyl)acetamide

2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-ethylphenyl)acetamide (PubChem CID 126271284) has the molecular formula C29H28N2O4S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-ethylphenyl)acetamide
• PubChem CID: 126271284
• Molecular Formula: C29H28N2O4S2
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.15
• IUPAC Name: 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-ethylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1CC
• InChI: InChI=1S/C29H28N2O4S2/c1-4-21-8-6-7-9-23(21)30-27(32)18-35-24-15-12-20(16-25(24)34-5-2)17-26-28(33)31(29(36)37-26)22-13-10-19(3)11-14-22/h6-17H,4-5,18H2,1-3H3,(H,30,32)/b26-17-
• InChIKey: NSNOZUWFFPRMTH-ONUIUJJFSA-N
• XLogP: 6.38
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	6.38
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 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-ethylphenyl)acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-ethylphenyl)acetamide (CID 126271284) is 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-ethylphenyl)acetamide.

What is the SMILES notation for 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-ethylphenyl)acetamide?

The canonical SMILES for 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-ethylphenyl)acetamide is CCOc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1CC.

What is the InChIKey of 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-ethylphenyl)acetamide?

The InChIKey is NSNOZUWFFPRMTH-ONUIUJJFSA-N. The full InChI is InChI=1S/C29H28N2O4S2/c1-4-21-8-6-7-9-23(21)30-27(32)18-35-24-15-12-20(16-25(24)34-5-2)17-26-28(33)31(29(36)37-26)22-13-10-19(3)11-14-22/h6-17H,4-5,18H2,1-3H3,(H,30,32)/b26-17-.

What are the key properties of 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-ethylphenyl)acetamide?

2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-ethylphenyl)acetamide has a molecular weight of 532.69 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 126271284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).