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

C21H17FN2O3S2 — CID 4757208

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

N-(4-acetylphenyl)-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 4757208) has the molecular formula C21H17FN2O3S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is N-(4-acetylphenyl)-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(4-acetylphenyl)-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 4757208
• Molecular Formula: C21H17FN2O3S2
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.07
• IUPAC Name: N-(4-acetylphenyl)-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• SMILES: CC(=O)c1ccc(NC(=O)CCN2C(=O)C(=Cc3ccccc3F)SC2=S)cc1
• InChI: InChI=1S/C21H17FN2O3S2/c1-13(25)14-6-8-16(9-7-14)23-19(26)10-11-24-20(27)18(29-21(24)28)12-15-4-2-3-5-17(15)22/h2-9,12H,10-11H2,1H3,(H,23,26)
• InChIKey: GQPNCJBZMSJBPG-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	4.26
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-(4-acetylphenyl)-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-(4-acetylphenyl)-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 4757208) is N-(4-acetylphenyl)-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

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

The canonical SMILES for N-(4-acetylphenyl)-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is CC(=O)c1ccc(NC(=O)CCN2C(=O)C(=Cc3ccccc3F)SC2=S)cc1.

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

The InChIKey is GQPNCJBZMSJBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S2/c1-13(25)14-6-8-16(9-7-14)23-19(26)10-11-24-20(27)18(29-21(24)28)12-15-4-2-3-5-17(15)22/h2-9,12H,10-11H2,1H3,(H,23,26).

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

N-(4-acetylphenyl)-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 428.51 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetylphenyl)-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 4757208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).