N-(3-fluorophenyl)-6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide

C23H23FN2O3S2 — CID 4759065

About N-(3-fluorophenyl)-6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide

N-(3-fluorophenyl)-6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (PubChem CID 4759065) has the molecular formula C23H23FN2O3S2 and a molecular weight of 458.58 g/mol. Its IUPAC name is N-(3-fluorophenyl)-6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• PubChem CID: 4759065
• Molecular Formula: C23H23FN2O3S2
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.11
• IUPAC Name: N-(3-fluorophenyl)-6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• SMILES: COc1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3cccc(F)c3)C2=O)cc1
• InChI: InChI=1S/C23H23FN2O3S2/c1-29-19-11-9-16(10-12-19)14-20-22(28)26(23(30)31-20)13-4-2-3-8-21(27)25-18-7-5-6-17(24)15-18/h5-7,9-12,14-15H,2-4,8,13H2,1H3,(H,25,27)
• InChIKey: BOFXBMYJSBYARK-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	5.23
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': 'Aliphatic_long_chain', '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-(3-fluorophenyl)-6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The IUPAC name of N-(3-fluorophenyl)-6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (CID 4759065) is N-(3-fluorophenyl)-6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

What is the SMILES notation for N-(3-fluorophenyl)-6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The canonical SMILES for N-(3-fluorophenyl)-6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is COc1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3cccc(F)c3)C2=O)cc1.

What is the InChIKey of N-(3-fluorophenyl)-6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The InChIKey is BOFXBMYJSBYARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3S2/c1-29-19-11-9-16(10-12-19)14-20-22(28)26(23(30)31-20)13-4-2-3-8-21(27)25-18-7-5-6-17(24)15-18/h5-7,9-12,14-15H,2-4,8,13H2,1H3,(H,25,27).

What are the key properties of N-(3-fluorophenyl)-6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

N-(3-fluorophenyl)-6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide has a molecular weight of 458.58 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is sourced from PubChem (CID 4759065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).