2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide

C28H32N2O5S2 — CID 126279787

About 2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide

2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 126279787) has the molecular formula C28H32N2O5S2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 126279787
• Molecular Formula: C28H32N2O5S2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.18
• IUPAC Name: 2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OCC(=O)Nc1c(C)cc(C)cc1C
• InChI: InChI=1S/C28H32N2O5S2/c1-5-33-23-13-20(14-24-27(32)30(28(36)37-24)15-21-7-6-10-34-21)8-9-22(23)35-16-25(31)29-26-18(3)11-17(2)12-19(26)4/h8-9,11-14,21H,5-7,10,15-16H2,1-4H3,(H,29,31)/b24-14-/t21-/m0/s1
• InChIKey: ZOQLDCLFSJMAPD-ZJVWCJDDSA-N
• XLogP: 5.41
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide (CID 126279787) is 2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide.

What is the SMILES notation for 2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?

The canonical SMILES for 2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide is CCOc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OCC(=O)Nc1c(C)cc(C)cc1C.

What is the InChIKey of 2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?

The InChIKey is ZOQLDCLFSJMAPD-ZJVWCJDDSA-N. The full InChI is InChI=1S/C28H32N2O5S2/c1-5-33-23-13-20(14-24-27(32)30(28(36)37-24)15-21-7-6-10-34-21)8-9-22(23)35-16-25(31)29-26-18(3)11-17(2)12-19(26)4/h8-9,11-14,21H,5-7,10,15-16H2,1-4H3,(H,29,31)/b24-14-/t21-/m0/s1.

What are the key properties of 2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?

2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 540.71 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 126279787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).