N-benzyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide

C22H21FN2O3S2 — CID 4757351

About N-benzyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide

N-benzyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide (PubChem CID 4757351) has the molecular formula C22H21FN2O3S2 and a molecular weight of 444.55 g/mol. Its IUPAC name is N-benzyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide.

Molecular Properties

• Compound Name: N-benzyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide
• PubChem CID: 4757351
• Molecular Formula: C22H21FN2O3S2
• Molecular Weight: 444.55 g/mol
• Exact Mass: 444.10
• IUPAC Name: N-benzyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide
• SMILES: O=C(CCN1C(=O)C(=Cc2ccccc2F)SC1=S)N(CCO)Cc1ccccc1
• InChI: InChI=1S/C22H21FN2O3S2/c23-18-9-5-4-8-17(18)14-19-21(28)25(22(29)30-19)11-10-20(27)24(12-13-26)15-16-6-2-1-3-7-16/h1-9,14,26H,10-13,15H2
• InChIKey: WDJCYDCJFNJJQG-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.55
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide?

The IUPAC name of N-benzyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide (CID 4757351) is N-benzyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide.

What is the SMILES notation for N-benzyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide?

The canonical SMILES for N-benzyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide is O=C(CCN1C(=O)C(=Cc2ccccc2F)SC1=S)N(CCO)Cc1ccccc1.

What is the InChIKey of N-benzyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide?

The InChIKey is WDJCYDCJFNJJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S2/c23-18-9-5-4-8-17(18)14-19-21(28)25(22(29)30-19)11-10-20(27)24(12-13-26)15-16-6-2-1-3-7-16/h1-9,14,26H,10-13,15H2.

What are the key properties of N-benzyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide?

N-benzyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide has a molecular weight of 444.55 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide is sourced from PubChem (CID 4757351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).