2-[3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide

C29H29F2N3O4S — CID 4544454

About 2-[3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide

2-[3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 4544454) has the molecular formula C29H29F2N3O4S and a molecular weight of 553.63 g/mol. Its IUPAC name is 2-[3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
• PubChem CID: 4544454
• Molecular Formula: C29H29F2N3O4S
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.18
• IUPAC Name: 2-[3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
• SMILES: CCOc1ccc(CCN2C(=O)C(CC(=O)Nc3ccccc3F)S/C2=N\c2ccc(F)cc2)cc1OCC
• InChI: InChI=1S/C29H29F2N3O4S/c1-3-37-24-14-9-19(17-25(24)38-4-2)15-16-34-28(36)26(18-27(35)33-23-8-6-5-7-22(23)31)39-29(34)32-21-12-10-20(30)11-13-21/h5-14,17,26H,3-4,15-16,18H2,1-2H3,(H,33,35)/b32-29-
• InChIKey: KKKHOVMNKLBUKF-OVXWJCGASA-N
• XLogP: 5.97
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide (CID 4544454) is 2-[3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide is CCOc1ccc(CCN2C(=O)C(CC(=O)Nc3ccccc3F)S/C2=N\c2ccc(F)cc2)cc1OCC.

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

The InChIKey is KKKHOVMNKLBUKF-OVXWJCGASA-N. The full InChI is InChI=1S/C29H29F2N3O4S/c1-3-37-24-14-9-19(17-25(24)38-4-2)15-16-34-28(36)26(18-27(35)33-23-8-6-5-7-22(23)31)39-29(34)32-21-12-10-20(30)11-13-21/h5-14,17,26H,3-4,15-16,18H2,1-2H3,(H,33,35)/b32-29-.

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

2-[3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 553.63 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 4544454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).