2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide

C25H23N3O4S3 — CID 4758093

About 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide

2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 4758093) has the molecular formula C25H23N3O4S3 and a molecular weight of 525.68 g/mol. Its IUPAC name is 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 4758093
• Molecular Formula: C25H23N3O4S3
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.09
• IUPAC Name: 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
• SMILES: COc1ccc(C=C2SC(=S)N(CC(=O)Nc3ncc(Cc4cccc(C)c4)s3)C2=O)cc1OC
• InChI: InChI=1S/C25H23N3O4S3/c1-15-5-4-6-16(9-15)10-18-13-26-24(34-18)27-22(29)14-28-23(30)21(35-25(28)33)12-17-7-8-19(31-2)20(11-17)32-3/h4-9,11-13H,10,14H2,1-3H3,(H,26,27,29)
• InChIKey: BDFUIYXPTSSSNV-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide (CID 4758093) is 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide is COc1ccc(C=C2SC(=S)N(CC(=O)Nc3ncc(Cc4cccc(C)c4)s3)C2=O)cc1OC.

What is the InChIKey of 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is BDFUIYXPTSSSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S3/c1-15-5-4-6-16(9-15)10-18-13-26-24(34-18)27-22(29)14-28-23(30)21(35-25(28)33)12-17-7-8-19(31-2)20(11-17)32-3/h4-9,11-13H,10,14H2,1-3H3,(H,26,27,29).

What are the key properties of 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?

2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 525.68 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 4758093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).