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

C33H33FN4O5S — CID 16729047

IUPACbenzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(CC3CCCO3)C2=O)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C33H33FN4O5S/c34-24-9-4-10-26(19-24)36-32-38(20-27-11-6-18-42-27)31(40)29(44-32)23-13-15-25(16-14-23)35-30(39)28-12-5-17-37(28)33(41)43-21-22-7-2-1-3-8-22/h1-4,7-10,13-16,19,27-29H,5-6,11-12,17-18,20-21H2,(H,35,39)/b36-32-/t27?,28-,29?/m1/s1
InChIKeyXLQXAJDQWQKRQJ-HCAXQQGUSA-N
MW616.72 g/mol
LogP6.05
Rot. Bonds8

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

benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 16729047) has the molecular formula C33H33FN4O5S and a molecular weight of 616.72 g/mol. Its IUPAC name is benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID16729047
Molecular FormulaC33H33FN4O5S
Molecular Weight616.72 g/mol
Exact Mass616.22
IUPAC Namebenzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(CC3CCCO3)C2=O)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C33H33FN4O5S/c34-24-9-4-10-26(19-24)36-32-38(20-27-11-6-18-42-27)31(40)29(44-32)23-13-15-25(16-14-23)35-30(39)28-12-5-17-37(28)33(41)43-21-22-7-2-1-3-8-22/h1-4,7-10,13-16,19,27-29H,5-6,11-12,17-18,20-21H2,(H,35,39)/b36-32-/t27?,28-,29?/m1/s1
InChIKeyXLQXAJDQWQKRQJ-HCAXQQGUSA-N
XLogP6.05
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 16729047) is benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(CC3CCCO3)C2=O)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is XLQXAJDQWQKRQJ-HCAXQQGUSA-N. The full InChI is InChI=1S/C33H33FN4O5S/c34-24-9-4-10-26(19-24)36-32-38(20-27-11-6-18-42-27)31(40)29(44-32)23-13-15-25(16-14-23)35-30(39)28-12-5-17-37(28)33(41)43-21-22-7-2-1-3-8-22/h1-4,7-10,13-16,19,27-29H,5-6,11-12,17-18,20-21H2,(H,35,39)/b36-32-/t27?,28-,29?/m1/s1.
What are the key properties of benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 616.72 g/mol, XLogP of 6.05, 8 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-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 16729047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).