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

C28H25FN2O4S2 — CID 126269809

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

2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126269809) has the molecular formula C28H25FN2O4S2 and a molecular weight of 536.65 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126269809
• Molecular Formula: C28H25FN2O4S2
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.12
• IUPAC Name: 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3ccc(CC)cc3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C28H25FN2O4S2/c1-3-18-5-12-22(13-6-18)31-27(33)25(37-28(31)36)16-19-7-14-23(24(15-19)34-4-2)35-17-26(32)30-21-10-8-20(29)9-11-21/h5-16H,3-4,17H2,1-2H3,(H,30,32)/b25-16-
• InChIKey: LUHKUEPEXZVDED-XYGWBWBKSA-N
• XLogP: 6.21
• 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	536.65
LogP ≤ 5	6.21
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-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 126269809) is 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide is CCOc1cc(/C=C2\SC(=S)N(c3ccc(CC)cc3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1.

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

The InChIKey is LUHKUEPEXZVDED-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H25FN2O4S2/c1-3-18-5-12-22(13-6-18)31-27(33)25(37-28(31)36)16-19-7-14-23(24(15-19)34-4-2)35-17-26(32)30-21-10-8-20(29)9-11-21/h5-16H,3-4,17H2,1-2H3,(H,30,32)/b25-16-.

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

2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 536.65 g/mol, XLogP of 6.21, 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-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126269809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).