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

C26H30N2O5S2 — CID 126267659

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

N-(3,4-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126267659) has the molecular formula C26H30N2O5S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126267659
• Molecular Formula: C26H30N2O5S2
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.16
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(CCCOC)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1
• InChI: InChI=1S/C26H30N2O5S2/c1-5-32-22-14-19(15-23-25(30)28(26(34)35-23)11-6-12-31-4)8-10-21(22)33-16-24(29)27-20-9-7-17(2)18(3)13-20/h7-10,13-15H,5-6,11-12,16H2,1-4H3,(H,27,29)/b23-15-
• InChIKey: DGDNFIPWWQMHOE-HAHDFKILSA-N
• XLogP: 4.96
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3,4-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(3,4-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126267659) is N-(3,4-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is CCOc1cc(/C=C2\SC(=S)N(CCCOC)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1.

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

The InChIKey is DGDNFIPWWQMHOE-HAHDFKILSA-N. The full InChI is InChI=1S/C26H30N2O5S2/c1-5-32-22-14-19(15-23-25(30)28(26(34)35-23)11-6-12-31-4)8-10-21(22)33-16-24(29)27-20-9-7-17(2)18(3)13-20/h7-10,13-15H,5-6,11-12,16H2,1-4H3,(H,27,29)/b23-15-.

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

N-(3,4-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 514.67 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126267659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).