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

C27H23ClN2O4S2 — CID 126341058

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

2-[4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide (PubChem CID 126341058) has the molecular formula C27H23ClN2O4S2 and a molecular weight of 539.08 g/mol. Its IUPAC name is 2-[4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide
• PubChem CID: 126341058
• Molecular Formula: C27H23ClN2O4S2
• Molecular Weight: 539.08 g/mol
• Exact Mass: 538.08
• IUPAC Name: 2-[4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C27H23ClN2O4S2/c1-2-33-23-13-19(11-12-22(23)34-17-25(31)29-21-10-6-9-20(28)15-21)14-24-26(32)30(27(35)36-24)16-18-7-4-3-5-8-18/h3-15H,2,16-17H2,1H3,(H,29,31)/b24-14-
• InChIKey: WZXUHMCVLXRIFF-OYKKKHCWSA-N
• XLogP: 6.16
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.08
LogP ≤ 5	6.16
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-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide?

The IUPAC name of 2-[4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide (CID 126341058) is 2-[4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide is CCOc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1.

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

The InChIKey is WZXUHMCVLXRIFF-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H23ClN2O4S2/c1-2-33-23-13-19(11-12-22(23)34-17-25(31)29-21-10-6-9-20(28)15-21)14-24-26(32)30(27(35)36-24)16-18-7-4-3-5-8-18/h3-15H,2,16-17H2,1H3,(H,29,31)/b24-14-.

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

2-[4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide has a molecular weight of 539.08 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 126341058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).