2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide

C33H34N4O6S — CID 126211955

About 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126211955) has the molecular formula C33H34N4O6S and a molecular weight of 614.72 g/mol. Its IUPAC name is 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126211955
• Molecular Formula: C33H34N4O6S
• Molecular Weight: 614.72 g/mol
• Exact Mass: 614.22
• IUPAC Name: 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)ccc1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C33H34N4O6S/c1-3-42-28-19-24(13-14-27(28)43-22-30(38)34-26-12-8-7-9-23(26)2)20-29-32(40)37(33(41)44-29)21-31(39)36-17-15-35(16-18-36)25-10-5-4-6-11-25/h4-14,19-20H,3,15-18,21-22H2,1-2H3,(H,34,38)/b29-20-
• InChIKey: STSIKUGTLGGQEH-BRPDVVIDSA-N
• XLogP: 4.80
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.72
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 126211955) is 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide is CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)ccc1OCC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is STSIKUGTLGGQEH-BRPDVVIDSA-N. The full InChI is InChI=1S/C33H34N4O6S/c1-3-42-28-19-24(13-14-27(28)43-22-30(38)34-26-12-8-7-9-23(26)2)20-29-32(40)37(33(41)44-29)21-31(39)36-17-15-35(16-18-36)25-10-5-4-6-11-25/h4-14,19-20H,3,15-18,21-22H2,1-2H3,(H,34,38)/b29-20-.

What are the key properties of 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?

2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 614.72 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126211955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).