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

C27H24N2O3S2 — CID 126350191

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

2-[4-[(E)-[3-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 126350191) has the molecular formula C27H24N2O3S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-[4-[(E)-[3-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 126350191
• Molecular Formula: C27H24N2O3S2
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.12
• IUPAC Name: 2-[4-[(E)-[3-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)COc2ccc(/C=C3/SC(=S)N(c4ccc(C)c(C)c4)C3=O)cc2)c1
• InChI: InChI=1S/C27H24N2O3S2/c1-17-5-4-6-21(13-17)28-25(30)16-32-23-11-8-20(9-12-23)15-24-26(31)29(27(33)34-24)22-10-7-18(2)19(3)14-22/h4-15H,16H2,1-3H3,(H,28,30)/b24-15+
• InChIKey: IBSRUPAQOGSGHQ-BUVRLJJBSA-N
• XLogP: 6.04
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[3-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide (CID 126350191) is 2-[4-[(E)-[3-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(E)-[3-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)COc2ccc(/C=C3/SC(=S)N(c4ccc(C)c(C)c4)C3=O)cc2)c1.

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

The InChIKey is IBSRUPAQOGSGHQ-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H24N2O3S2/c1-17-5-4-6-21(13-17)28-25(30)16-32-23-11-8-20(9-12-23)15-24-26(31)29(27(33)34-24)22-10-7-18(2)19(3)14-22/h4-15H,16H2,1-3H3,(H,28,30)/b24-15+.

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

2-[4-[(E)-[3-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 488.63 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126350191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).