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

C36H33FN4O5S — CID 16729050

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

benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 16729050) has the molecular formula C36H33FN4O5S and a molecular weight of 652.75 g/mol. Its IUPAC name is benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-phenoxyethyl)-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-(2-phenoxyethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 16729050
• Molecular Formula: C36H33FN4O5S
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.22
• IUPAC Name: benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(CCOc3ccccc3)C2=O)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C36H33FN4O5S/c37-27-11-7-12-29(23-27)39-35-41(21-22-45-30-13-5-2-6-14-30)34(43)32(47-35)26-16-18-28(19-17-26)38-33(42)31-15-8-20-40(31)36(44)46-24-25-9-3-1-4-10-25/h1-7,9-14,16-19,23,31-32H,8,15,20-22,24H2,(H,38,42)/b39-35-/t31-,32?/m1/s1
• InChIKey: MXSJUBMMCRTLIF-YOEFVJDBSA-N
• XLogP: 6.95
• TPSA: 100.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	6.95
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-(2-phenoxyethyl)-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-(2-phenoxyethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 16729050) is benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-phenoxyethyl)-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-(2-phenoxyethyl)-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-(2-phenoxyethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(CCOc3ccccc3)C2=O)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1.

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

The InChIKey is MXSJUBMMCRTLIF-YOEFVJDBSA-N. The full InChI is InChI=1S/C36H33FN4O5S/c37-27-11-7-12-29(23-27)39-35-41(21-22-45-30-13-5-2-6-14-30)34(43)32(47-35)26-16-18-28(19-17-26)38-33(42)31-15-8-20-40(31)36(44)46-24-25-9-3-1-4-10-25/h1-7,9-14,16-19,23,31-32H,8,15,20-22,24H2,(H,38,42)/b39-35-/t31-,32?/m1/s1.

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

benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 652.75 g/mol, XLogP of 6.95, 10 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-(2-phenoxyethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 16729050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).