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

C27H24N2O4S2 — CID 18774104

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

2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 18774104) has the molecular formula C27H24N2O4S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is 2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 18774104
• Molecular Formula: C27H24N2O4S2
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.12
• IUPAC Name: 2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C27H24N2O4S2/c1-18-7-6-10-21(13-18)28-25(30)17-33-22-12-11-20(14-23(22)32-2)15-24-26(31)29(27(34)35-24)16-19-8-4-3-5-9-19/h3-15H,16-17H2,1-2H3,(H,28,30)/b24-15+
• InChIKey: WQQULZZZPYFCOW-BUVRLJJBSA-N
• XLogP: 5.42
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	5.42
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-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide (CID 18774104) is 2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide is COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1.

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

The InChIKey is WQQULZZZPYFCOW-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H24N2O4S2/c1-18-7-6-10-21(13-18)28-25(30)17-33-22-12-11-20(14-23(22)32-2)15-24-26(31)29(27(34)35-24)16-19-8-4-3-5-9-19/h3-15H,16-17H2,1-2H3,(H,28,30)/b24-15+.

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

2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 504.63 g/mol, XLogP of 5.42, 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-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 18774104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).