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

C26H21F3N2O5S2 — CID 126243541

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

2-[2-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 126243541) has the molecular formula C26H21F3N2O5S2 and a molecular weight of 562.59 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 126243541
• Molecular Formula: C26H21F3N2O5S2
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.08
• IUPAC Name: 2-[2-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H21F3N2O5S2/c1-2-34-21-12-16(13-22-24(33)31(25(37)38-22)14-17-6-5-11-35-17)9-10-20(21)36-15-23(32)30-19-8-4-3-7-18(19)26(27,28)29/h3-13H,2,14-15H2,1H3,(H,30,32)/b22-13-
• InChIKey: IHLKRXKOTCBYPP-XKZIYDEJSA-N
• XLogP: 6.12
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	6.12
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)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 126243541) is 2-[2-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[2-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide is CCOc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OCC(=O)Nc1ccccc1C(F)(F)F.

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

The InChIKey is IHLKRXKOTCBYPP-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H21F3N2O5S2/c1-2-34-21-12-16(13-22-24(33)31(25(37)38-22)14-17-6-5-11-35-17)9-10-20(21)36-15-23(32)30-19-8-4-3-7-18(19)26(27,28)29/h3-13H,2,14-15H2,1H3,(H,30,32)/b22-13-.

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

2-[2-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 562.59 g/mol, XLogP of 6.12, 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)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 126243541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).