2-[4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide

C27H22ClFN2O4S2 — CID 5189575

About 2-[4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 5189575) has the molecular formula C27H22ClFN2O4S2 and a molecular weight of 557.07 g/mol. Its IUPAC name is 2-[4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 5189575
• Molecular Formula: C27H22ClFN2O4S2
• Molecular Weight: 557.07 g/mol
• Exact Mass: 556.07
• IUPAC Name: 2-[4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
• SMILES: CCOc1cc(C=C2SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C27H22ClFN2O4S2/c1-3-34-23-12-17(8-11-22(23)35-15-25(32)30-21-7-5-4-6-16(21)2)13-24-26(33)31(27(36)37-24)18-9-10-20(29)19(28)14-18/h4-14H,3,15H2,1-2H3,(H,30,32)
• InChIKey: LLHJCEJSNBNRIB-UHFFFAOYSA-N
• XLogP: 6.61
• 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	557.07
LogP ≤ 5	6.61
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-[4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 5189575) is 2-[4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide is CCOc1cc(C=C2SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is LLHJCEJSNBNRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN2O4S2/c1-3-34-23-12-17(8-11-22(23)35-15-25(32)30-21-7-5-4-6-16(21)2)13-24-26(33)31(27(36)37-24)18-9-10-20(29)19(28)14-18/h4-14H,3,15H2,1-2H3,(H,30,32).

What are the key properties of 2-[4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?

2-[4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 557.07 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 5189575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).