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

C29H28N2O4S2 — CID 126271230

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

N-(3,5-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126271230) has the molecular formula C29H28N2O4S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3,5-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126271230
• Molecular Formula: C29H28N2O4S2
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.15
• IUPAC Name: N-(3,5-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)ccc1OCC(=O)Nc1cc(C)cc(C)c1
• InChI: InChI=1S/C29H28N2O4S2/c1-5-34-25-15-21(16-26-28(33)31(29(36)37-26)23-8-6-7-18(2)14-23)9-10-24(25)35-17-27(32)30-22-12-19(3)11-20(4)13-22/h6-16H,5,17H2,1-4H3,(H,30,32)/b26-16-
• InChIKey: NNTLARBSDUPIGE-QQXSKIMKSA-N
• XLogP: 6.43
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	6.43
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 N-(3,5-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(3,5-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126271230) is N-(3,5-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(3,5-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is CCOc1cc(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)ccc1OCC(=O)Nc1cc(C)cc(C)c1.

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

The InChIKey is NNTLARBSDUPIGE-QQXSKIMKSA-N. The full InChI is InChI=1S/C29H28N2O4S2/c1-5-34-25-15-21(16-26-28(33)31(29(36)37-26)23-8-6-7-18(2)14-23)9-10-24(25)35-17-27(32)30-22-12-19(3)11-20(4)13-22/h6-16H,5,17H2,1-4H3,(H,30,32)/b26-16-.

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

N-(3,5-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 532.69 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126271230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).