N-(2-chlorophenyl)-2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide

C26H20Cl2N2O4S2 — CID 126235816

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

N-(2-chlorophenyl)-2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide (PubChem CID 126235816) has the molecular formula C26H20Cl2N2O4S2 and a molecular weight of 559.50 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide
• PubChem CID: 126235816
• Molecular Formula: C26H20Cl2N2O4S2
• Molecular Weight: 559.50 g/mol
• Exact Mass: 558.02
• IUPAC Name: N-(2-chlorophenyl)-2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C26H20Cl2N2O4S2/c1-2-33-22-13-16(7-12-21(22)34-15-24(31)29-20-6-4-3-5-19(20)28)14-23-25(32)30(26(35)36-23)18-10-8-17(27)9-11-18/h3-14H,2,15H2,1H3,(H,29,31)/b23-14-
• InChIKey: RZEIBLGBYXPQQF-UCQKPKSFSA-N
• XLogP: 6.82
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.50
LogP ≤ 5	6.82
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-chlorophenyl)-2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide (CID 126235816) is N-(2-chlorophenyl)-2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide.

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

The canonical SMILES for N-(2-chlorophenyl)-2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide is CCOc1cc(/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1Cl.

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

The InChIKey is RZEIBLGBYXPQQF-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H20Cl2N2O4S2/c1-2-33-22-13-16(7-12-21(22)34-15-24(31)29-20-6-4-3-5-19(20)28)14-23-25(32)30(26(35)36-23)18-10-8-17(27)9-11-18/h3-14H,2,15H2,1H3,(H,29,31)/b23-14-.

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

N-(2-chlorophenyl)-2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide has a molecular weight of 559.50 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide is sourced from PubChem (CID 126235816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).