2-[4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-propan-2-ylphenyl)acetamide

C28H32N2O4S2 — CID 126353232

About 2-[4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-propan-2-ylphenyl)acetamide

2-[4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-propan-2-ylphenyl)acetamide (PubChem CID 126353232) has the molecular formula C28H32N2O4S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is 2-[4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-propan-2-ylphenyl)acetamide
• PubChem CID: 126353232
• Molecular Formula: C28H32N2O4S2
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.18
• IUPAC Name: 2-[4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-propan-2-ylphenyl)acetamide
• SMILES: COc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)ccc1OCC(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C28H32N2O4S2/c1-18(2)21-11-7-8-12-22(21)29-26(31)17-34-23-14-13-19(15-24(23)33-3)16-25-27(32)30(28(35)36-25)20-9-5-4-6-10-20/h7-8,11-16,18,20H,4-6,9-10,17H2,1-3H3,(H,29,31)/b25-16+
• InChIKey: PTPIJBXVTGNSKY-PCLIKHOPSA-N
• XLogP: 6.37
• 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	524.71
LogP ≤ 5	6.37
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-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-propan-2-ylphenyl)acetamide (CID 126353232) is 2-[4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-propan-2-ylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-propan-2-ylphenyl)acetamide is COc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)ccc1OCC(=O)Nc1ccccc1C(C)C.

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

The InChIKey is PTPIJBXVTGNSKY-PCLIKHOPSA-N. The full InChI is InChI=1S/C28H32N2O4S2/c1-18(2)21-11-7-8-12-22(21)29-26(31)17-34-23-14-13-19(15-24(23)33-3)16-25-27(32)30(28(35)36-25)20-9-5-4-6-10-20/h7-8,11-16,18,20H,4-6,9-10,17H2,1-3H3,(H,29,31)/b25-16+.

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

2-[4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-propan-2-ylphenyl)acetamide has a molecular weight of 524.71 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 126353232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).