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

C27H26FN3O4S — CID 28776539

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

2-[(5R)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 28776539) has the molecular formula C27H26FN3O4S and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-[(5R)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5R)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 28776539
• Molecular Formula: C27H26FN3O4S
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.16
• IUPAC Name: 2-[(5R)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccccc3OC)S/C2=N\c2ccc(F)cc2)cc1
• InChI: InChI=1S/C27H26FN3O4S/c1-34-21-13-7-18(8-14-21)15-16-31-26(33)24(36-27(31)29-20-11-9-19(28)10-12-20)17-25(32)30-22-5-3-4-6-23(22)35-2/h3-14,24H,15-17H2,1-2H3,(H,30,32)/b29-27-/t24-/m1/s1
• InChIKey: RSGDCCMEBURNCV-MLNTVTBVSA-N
• XLogP: 5.05
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	5.05
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-[(5R)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5R)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide (CID 28776539) is 2-[(5R)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5R)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide is COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccccc3OC)S/C2=N\c2ccc(F)cc2)cc1.

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

The InChIKey is RSGDCCMEBURNCV-MLNTVTBVSA-N. The full InChI is InChI=1S/C27H26FN3O4S/c1-34-21-13-7-18(8-14-21)15-16-31-26(33)24(36-27(31)29-20-11-9-19(28)10-12-20)17-25(32)30-22-5-3-4-6-23(22)35-2/h3-14,24H,15-17H2,1-2H3,(H,30,32)/b29-27-/t24-/m1/s1.

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

2-[(5R)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 507.59 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 28776539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).