2-[3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide

C26H33FN4O2S — CID 4033558

About 2-[3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide

2-[3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 4033558) has the molecular formula C26H33FN4O2S and a molecular weight of 484.64 g/mol. Its IUPAC name is 2-[3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
• PubChem CID: 4033558
• Molecular Formula: C26H33FN4O2S
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.23
• IUPAC Name: 2-[3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
• SMILES: Cc1cccc(/N=C2\SC(CC(=O)Nc3ccccc3F)C(=O)N2CC(C)(C)CN(C)C)c1C
• InChI: InChI=1S/C26H33FN4O2S/c1-17-10-9-13-20(18(17)2)29-25-31(16-26(3,4)15-30(5)6)24(33)22(34-25)14-23(32)28-21-12-8-7-11-19(21)27/h7-13,22H,14-16H2,1-6H3,(H,28,32)/b29-25-
• InChIKey: NGNNDTYWELQACQ-GNVQSUKOSA-N
• XLogP: 4.99
• TPSA: 65.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide (CID 4033558) is 2-[3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide is Cc1cccc(/N=C2\SC(CC(=O)Nc3ccccc3F)C(=O)N2CC(C)(C)CN(C)C)c1C.

What is the InChIKey of 2-[3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide?

The InChIKey is NGNNDTYWELQACQ-GNVQSUKOSA-N. The full InChI is InChI=1S/C26H33FN4O2S/c1-17-10-9-13-20(18(17)2)29-25-31(16-26(3,4)15-30(5)6)24(33)22(34-25)14-23(32)28-21-12-8-7-11-19(21)27/h7-13,22H,14-16H2,1-6H3,(H,28,32)/b29-25-.

What are the key properties of 2-[3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide?

2-[3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 484.64 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 4033558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).