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

C25H17Cl2FN2O4S2 — CID 5094804

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

N-(2,3-dichlorophenyl)-2-[4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 5094804) has the molecular formula C25H17Cl2FN2O4S2 and a molecular weight of 563.46 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-[4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dichlorophenyl)-2-[4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 5094804
• Molecular Formula: C25H17Cl2FN2O4S2
• Molecular Weight: 563.46 g/mol
• Exact Mass: 562.00
• IUPAC Name: N-(2,3-dichlorophenyl)-2-[4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• SMILES: COc1cc(C=C2SC(=S)N(c3ccc(F)cc3)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C25H17Cl2FN2O4S2/c1-33-20-11-14(12-21-24(32)30(25(35)36-21)16-8-6-15(28)7-9-16)5-10-19(20)34-13-22(31)29-18-4-2-3-17(26)23(18)27/h2-12H,13H2,1H3,(H,29,31)
• InChIKey: WMQHQYRPLVQSRN-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.46
LogP ≤ 5	6.56
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-(2,3-dichlorophenyl)-2-[4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

The IUPAC name of N-(2,3-dichlorophenyl)-2-[4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (CID 5094804) is N-(2,3-dichlorophenyl)-2-[4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

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

The canonical SMILES for N-(2,3-dichlorophenyl)-2-[4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is COc1cc(C=C2SC(=S)N(c3ccc(F)cc3)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1Cl.

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

The InChIKey is WMQHQYRPLVQSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2FN2O4S2/c1-33-20-11-14(12-21-24(32)30(25(35)36-21)16-8-6-15(28)7-9-16)5-10-19(20)34-13-22(31)29-18-4-2-3-17(26)23(18)27/h2-12H,13H2,1H3,(H,29,31).

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

N-(2,3-dichlorophenyl)-2-[4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 563.46 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dichlorophenyl)-2-[4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 5094804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).