(2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

C33H29FN4O4S — CID 10054239

About (2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (PubChem CID 10054239) has the molecular formula C33H29FN4O4S and a molecular weight of 596.68 g/mol. Its IUPAC name is (2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 10054239
• Molecular Formula: C33H29FN4O4S
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.19
• IUPAC Name: (2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1
• InChI: InChI=1S/C33H29FN4O4S/c34-24-9-4-10-26(20-24)36-33-38(21-27-11-6-18-42-27)32(41)30(43-33)23-13-15-25(16-14-23)35-31(40)28-12-5-17-37(28)29(39)19-22-7-2-1-3-8-22/h1-4,6-11,13-16,18,20,28,30H,5,12,17,19,21H2,(H,35,40)/b36-33-/t28-,30?/m0/s1
• InChIKey: VBIWNEWXJJXTHW-UPTNCFIXSA-N
• XLogP: 6.10
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (CID 10054239) is (2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.

What is the InChIKey of (2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

The InChIKey is VBIWNEWXJJXTHW-UPTNCFIXSA-N. The full InChI is InChI=1S/C33H29FN4O4S/c34-24-9-4-10-26(20-24)36-33-38(21-27-11-6-18-42-27)32(41)30(43-33)23-13-15-25(16-14-23)35-31(40)28-12-5-17-37(28)29(39)19-22-7-2-1-3-8-22/h1-4,6-11,13-16,18,20,28,30H,5,12,17,19,21H2,(H,35,40)/b36-33-/t28-,30?/m0/s1.

What are the key properties of (2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

(2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 596.68 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10054239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).