2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide

C26H22F3N3O3S — CID 41242615

About 2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide

2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 41242615) has the molecular formula C26H22F3N3O3S and a molecular weight of 513.54 g/mol. Its IUPAC name is 2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 41242615
• Molecular Formula: C26H22F3N3O3S
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.13
• IUPAC Name: 2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccccc3)C2=O)c1
• InChI: InChI=1S/C26H22F3N3O3S/c1-35-21-9-5-8-20(14-21)30-23(33)15-22-24(34)32(16-17-6-3-2-4-7-17)25(36-22)31-19-12-10-18(11-13-19)26(27,28)29/h2-14,22H,15-16H2,1H3,(H,30,33)/b31-25-/t22-/m0/s1
• InChIKey: JSWHDDSSUMEJCV-NGNZEAJZSA-N
• XLogP: 5.87
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	5.87
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-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide (CID 41242615) is 2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccccc3)C2=O)c1.

What is the InChIKey of 2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide?

The InChIKey is JSWHDDSSUMEJCV-NGNZEAJZSA-N. The full InChI is InChI=1S/C26H22F3N3O3S/c1-35-21-9-5-8-20(14-21)30-23(33)15-22-24(34)32(16-17-6-3-2-4-7-17)25(36-22)31-19-12-10-18(11-13-19)26(27,28)29/h2-14,22H,15-16H2,1H3,(H,30,33)/b31-25-/t22-/m0/s1.

What are the key properties of 2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide?

2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 513.54 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 41242615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).