4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide

C29H32N2O3S — CID 133252142

About 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide

4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide (PubChem CID 133252142) has the molecular formula C29H32N2O3S and a molecular weight of 488.65 g/mol. Its IUPAC name is 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide
• PubChem CID: 133252142
• Molecular Formula: C29H32N2O3S
• Molecular Weight: 488.65 g/mol
• Exact Mass: 488.21
• IUPAC Name: 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide
• SMILES: CC(C)(C)c1ccccc1OCCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
• InChI: InChI=1S/C29H32N2O3S/c1-29(2,3)24-11-7-8-12-25(24)34-18-17-30-27(33)22-13-15-23(16-14-22)28-31(26(32)20-35-28)19-21-9-5-4-6-10-21/h4-16,28H,17-20H2,1-3H3,(H,30,33)
• InChIKey: YOHDMRWTQOANCK-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.65
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide?

The IUPAC name of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide (CID 133252142) is 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide.

What is the SMILES notation for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide?

The canonical SMILES for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide is CC(C)(C)c1ccccc1OCCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1.

What is the InChIKey of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide?

The InChIKey is YOHDMRWTQOANCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3S/c1-29(2,3)24-11-7-8-12-25(24)34-18-17-30-27(33)22-13-15-23(16-14-22)28-31(26(32)20-35-28)19-21-9-5-4-6-10-21/h4-16,28H,17-20H2,1-3H3,(H,30,33).

What are the key properties of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide?

4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide has a molecular weight of 488.65 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide is sourced from PubChem (CID 133252142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).