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

C29H28N2O4S2 — CID 126254319

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

2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126254319) has the molecular formula C29H28N2O4S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126254319
• Molecular Formula: C29H28N2O4S2
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.15
• IUPAC Name: 2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C29H28N2O4S2/c1-4-34-25-16-21(12-15-24(25)35-18-27(32)30-23-13-10-19(2)11-14-23)17-26-28(33)31(29(36)37-26)20(3)22-8-6-5-7-9-22/h5-17,20H,4,18H2,1-3H3,(H,30,32)/b26-17-/t20-/m0/s1
• InChIKey: CEICSHVORRRIFQ-WFSKJOQISA-N
• XLogP: 6.37
• 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	6.37
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)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126254319) is 2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1.

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

The InChIKey is CEICSHVORRRIFQ-WFSKJOQISA-N. The full InChI is InChI=1S/C29H28N2O4S2/c1-4-34-25-16-21(12-15-24(25)35-18-27(32)30-23-13-10-19(2)11-14-23)17-26-28(33)31(29(36)37-26)20(3)22-8-6-5-7-9-22/h5-17,20H,4,18H2,1-3H3,(H,30,32)/b26-17-/t20-/m0/s1.

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

2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 532.69 g/mol, XLogP of 6.37, 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)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126254319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).