2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

C26H22N2O4S2 — CID 126337965

About 2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 126337965) has the molecular formula C26H22N2O4S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 126337965
• Molecular Formula: C26H22N2O4S2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.10
• IUPAC Name: 2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)ccc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C26H22N2O4S2/c1-17-8-6-7-11-20(17)28-25(30)23(34-26(28)33)15-18-12-13-21(22(14-18)31-2)32-16-24(29)27-19-9-4-3-5-10-19/h3-15H,16H2,1-2H3,(H,27,29)/b23-15-
• InChIKey: OEXASGIHDYGSBY-HAHDFKILSA-N
• XLogP: 5.43
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	5.43
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-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (CID 126337965) is 2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is COc1cc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)ccc1OCC(=O)Nc1ccccc1.

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

The InChIKey is OEXASGIHDYGSBY-HAHDFKILSA-N. The full InChI is InChI=1S/C26H22N2O4S2/c1-17-8-6-7-11-20(17)28-25(30)23(34-26(28)33)15-18-12-13-21(22(14-18)31-2)32-16-24(29)27-19-9-4-3-5-10-19/h3-15H,16H2,1-2H3,(H,27,29)/b23-15-.

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

2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 490.61 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126337965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).