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

C26H19Cl2FN2O4S2 — CID 126251326

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

N-(2,4-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126251326) has the molecular formula C26H19Cl2FN2O4S2 and a molecular weight of 577.49 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126251326
• Molecular Formula: C26H19Cl2FN2O4S2
• Molecular Weight: 577.49 g/mol
• Exact Mass: 576.01
• IUPAC Name: N-(2,4-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H19Cl2FN2O4S2/c1-2-34-22-11-15(12-23-25(33)31(26(36)37-23)18-7-5-17(29)6-8-18)3-10-21(22)35-14-24(32)30-20-9-4-16(27)13-19(20)28/h3-13H,2,14H2,1H3,(H,30,32)/b23-12-
• InChIKey: OBELXHLYHCOXEY-FMCGGJTJSA-N
• XLogP: 6.95
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.49
LogP ≤ 5	6.95
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 N-(2,4-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(2,4-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126251326) is N-(2,4-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2,4-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is CCOc1cc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl.

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

The InChIKey is OBELXHLYHCOXEY-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H19Cl2FN2O4S2/c1-2-34-22-11-15(12-23-25(33)31(26(36)37-23)18-7-5-17(29)6-8-18)3-10-21(22)35-14-24(32)30-20-9-4-16(27)13-19(20)28/h3-13H,2,14H2,1H3,(H,30,32)/b23-12-.

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

N-(2,4-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 577.49 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126251326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).