2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide

C28H23F3N2O4S2 — CID 126237587

About 2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 126237587) has the molecular formula C28H23F3N2O4S2 and a molecular weight of 572.63 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 126237587
• Molecular Formula: C28H23F3N2O4S2
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.11
• IUPAC Name: 2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C28H23F3N2O4S2/c1-36-23-15-19(16-24-26(35)33(27(38)39-24)14-13-18-7-3-2-4-8-18)11-12-22(23)37-17-25(34)32-21-10-6-5-9-20(21)28(29,30)31/h2-12,15-16H,13-14,17H2,1H3,(H,32,34)/b24-16-
• InChIKey: CVMLYFPBMPUWNA-JLPGSUDCSA-N
• XLogP: 6.18
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	6.18
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-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 126237587) is 2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide is COc1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)ccc1OCC(=O)Nc1ccccc1C(F)(F)F.

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

The InChIKey is CVMLYFPBMPUWNA-JLPGSUDCSA-N. The full InChI is InChI=1S/C28H23F3N2O4S2/c1-36-23-15-19(16-24-26(35)33(27(38)39-24)14-13-18-7-3-2-4-8-18)11-12-22(23)37-17-25(34)32-21-10-6-5-9-20(21)28(29,30)31/h2-12,15-16H,13-14,17H2,1H3,(H,32,34)/b24-16-.

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

2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 572.63 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 126237587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).