benzyl (2S)-2-[[4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C34H28F4N4O5S — CID 58806477

About benzyl (2S)-2-[[4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 58806477) has the molecular formula C34H28F4N4O5S and a molecular weight of 680.68 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 58806477
• Molecular Formula: C34H28F4N4O5S
• Molecular Weight: 680.68 g/mol
• Exact Mass: 680.17
• IUPAC Name: benzyl (2S)-2-[[4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: O=C(Nc1ccc(C2S/C(=N\c3ccc(F)c(C(F)(F)F)c3)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C34H28F4N4O5S/c35-27-15-14-24(18-26(27)34(36,37)38)40-32-42(19-25-8-5-17-46-25)31(44)29(48-32)22-10-12-23(13-11-22)39-30(43)28-9-4-16-41(28)33(45)47-20-21-6-2-1-3-7-21/h1-3,5-8,10-15,17-18,28-29H,4,9,16,19-20H2,(H,39,43)/b40-32-/t28-,29?/m0/s1
• InChIKey: KQNYYYDXPHFWGU-MHCGUDFKSA-N
• XLogP: 7.68
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.68
LogP ≤ 5	7.68
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 (2S)-2-[[4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-[[4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 58806477) is benzyl (2S)-2-[[4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-[[4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-[[4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc(C2S/C(=N\c3ccc(F)c(C(F)(F)F)c3)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is KQNYYYDXPHFWGU-MHCGUDFKSA-N. The full InChI is InChI=1S/C34H28F4N4O5S/c35-27-15-14-24(18-26(27)34(36,37)38)40-32-42(19-25-8-5-17-46-25)31(44)29(48-32)22-10-12-23(13-11-22)39-30(43)28-9-4-16-41(28)33(45)47-20-21-6-2-1-3-7-21/h1-3,5-8,10-15,17-18,28-29H,4,9,16,19-20H2,(H,39,43)/b40-32-/t28-,29?/m0/s1.

What are the key properties of benzyl (2S)-2-[[4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

benzyl (2S)-2-[[4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 680.68 g/mol, XLogP of 7.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58806477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).