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

C27H24F3N3O3S — CID 98307888

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

2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-ethoxyphenyl)acetamide (PubChem CID 98307888) has the molecular formula C27H24F3N3O3S and a molecular weight of 527.57 g/mol. Its IUPAC name is 2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-ethoxyphenyl)acetamide
• PubChem CID: 98307888
• Molecular Formula: C27H24F3N3O3S
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.15
• IUPAC Name: 2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-ethoxyphenyl)acetamide
• SMILES: CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccccc3)C2=O)c1
• InChI: InChI=1S/C27H24F3N3O3S/c1-2-36-22-10-6-9-21(15-22)31-24(34)16-23-25(35)33(17-18-7-4-3-5-8-18)26(37-23)32-20-13-11-19(12-14-20)27(28,29)30/h3-15,23H,2,16-17H2,1H3,(H,31,34)/b32-26-/t23-/m0/s1
• InChIKey: VZPVOKGSOIKGEZ-HFBYFEGMSA-N
• XLogP: 6.26
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	6.26
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-ethoxyphenyl)acetamide?

The IUPAC name of 2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-ethoxyphenyl)acetamide (CID 98307888) is 2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-ethoxyphenyl)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-ethoxyphenyl)acetamide?

The canonical SMILES for 2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-ethoxyphenyl)acetamide is CCOc1cccc(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-ethoxyphenyl)acetamide?

The InChIKey is VZPVOKGSOIKGEZ-HFBYFEGMSA-N. The full InChI is InChI=1S/C27H24F3N3O3S/c1-2-36-22-10-6-9-21(15-22)31-24(34)16-23-25(35)33(17-18-7-4-3-5-8-18)26(37-23)32-20-13-11-19(12-14-20)27(28,29)30/h3-15,23H,2,16-17H2,1H3,(H,31,34)/b32-26-/t23-/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-ethoxyphenyl)acetamide?

2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-ethoxyphenyl)acetamide has a molecular weight of 527.57 g/mol, XLogP of 6.26, 8 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-ethoxyphenyl)acetamide is sourced from PubChem (CID 98307888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).