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

C35H28F4N4O4S — CID 53322907

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

benzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 53322907) has the molecular formula C35H28F4N4O4S and a molecular weight of 676.69 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 53322907
• Molecular Formula: C35H28F4N4O4S
• Molecular Weight: 676.69 g/mol
• Exact Mass: 676.18
• IUPAC Name: benzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccc(F)c(F)c3F)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C35H28F4N4O4S/c36-24-8-4-9-26(18-24)41-34-43(19-23-13-16-27(37)30(39)29(23)38)33(45)31(48-34)22-11-14-25(15-12-22)40-32(44)28-10-5-17-42(28)35(46)47-20-21-6-2-1-3-7-21/h1-4,6-9,11-16,18,28,31H,5,10,17,19-20H2,(H,40,44)/b41-34-/t28-,31?/m0/s1
• InChIKey: OWMAKUBUVXVPGM-DTJCPNHVSA-N
• XLogP: 7.49
• TPSA: 91.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.69
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 53322907) is benzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for benzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccc(F)c(F)c3F)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1.

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

The InChIKey is OWMAKUBUVXVPGM-DTJCPNHVSA-N. The full InChI is InChI=1S/C35H28F4N4O4S/c36-24-8-4-9-26(18-24)41-34-43(19-23-13-16-27(37)30(39)29(23)38)33(45)31(48-34)22-11-14-25(15-12-22)40-32(44)28-10-5-17-42(28)35(46)47-20-21-6-2-1-3-7-21/h1-4,6-9,11-16,18,28,31H,5,10,17,19-20H2,(H,40,44)/b41-34-/t28-,31?/m0/s1.

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

benzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 676.69 g/mol, XLogP of 7.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 53322907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).