benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C36H30F4N4O5S — CID 16729052

About benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 16729052) has the molecular formula C36H30F4N4O5S and a molecular weight of 706.72 g/mol. Its IUPAC name is benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 16729052
• Molecular Formula: C36H30F4N4O5S
• Molecular Weight: 706.72 g/mol
• Exact Mass: 706.19
• IUPAC Name: benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccc(OC(F)(F)F)cc3)C2=O)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C36H30F4N4O5S/c37-26-8-4-9-28(20-26)42-34-44(21-23-11-17-29(18-12-23)49-36(38,39)40)33(46)31(50-34)25-13-15-27(16-14-25)41-32(45)30-10-5-19-43(30)35(47)48-22-24-6-2-1-3-7-24/h1-4,6-9,11-18,20,30-31H,5,10,19,21-22H2,(H,41,45)/b42-34-/t30-,31?/m1/s1
• InChIKey: DFCHIGAQIWXMKM-URSAHQCZSA-N
• XLogP: 7.97
• TPSA: 100.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.72
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 16729052) is benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccc(OC(F)(F)F)cc3)C2=O)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is DFCHIGAQIWXMKM-URSAHQCZSA-N. The full InChI is InChI=1S/C36H30F4N4O5S/c37-26-8-4-9-28(20-26)42-34-44(21-23-11-17-29(18-12-23)49-36(38,39)40)33(46)31(50-34)25-13-15-27(16-14-25)41-32(45)30-10-5-19-43(30)35(47)48-22-24-6-2-1-3-7-24/h1-4,6-9,11-18,20,30-31H,5,10,19,21-22H2,(H,41,45)/b42-34-/t30-,31?/m1/s1.

What are the key properties of benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 706.72 g/mol, XLogP of 7.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 16729052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).