2-[2-(4-fluorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide

C26H30FN3O5S2 — CID 3928746

About 2-[2-(4-fluorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide

2-[2-(4-fluorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide (PubChem CID 3928746) has the molecular formula C26H30FN3O5S2 and a molecular weight of 547.67 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(4-fluorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide
• PubChem CID: 3928746
• Molecular Formula: C26H30FN3O5S2
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.16
• IUPAC Name: 2-[2-(4-fluorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide
• SMILES: C=CCN1C(=O)C(CC(=O)Nc2ccc(OCCCCCC)cc2)SC1=NS(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C26H30FN3O5S2/c1-3-5-6-7-17-35-21-12-10-20(11-13-21)28-24(31)18-23-25(32)30(16-4-2)26(36-23)29-37(33,34)22-14-8-19(27)9-15-22/h4,8-15,23H,2-3,5-7,16-18H2,1H3,(H,28,31)
• InChIKey: NLWKNOHHIFCURP-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 105.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide?

The IUPAC name of 2-[2-(4-fluorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide (CID 3928746) is 2-[2-(4-fluorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide.

What is the SMILES notation for 2-[2-(4-fluorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide?

The canonical SMILES for 2-[2-(4-fluorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide is C=CCN1C(=O)C(CC(=O)Nc2ccc(OCCCCCC)cc2)SC1=NS(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 2-[2-(4-fluorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide?

The InChIKey is NLWKNOHHIFCURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O5S2/c1-3-5-6-7-17-35-21-12-10-20(11-13-21)28-24(31)18-23-25(32)30(16-4-2)26(36-23)29-37(33,34)22-14-8-19(27)9-15-22/h4,8-15,23H,2-3,5-7,16-18H2,1H3,(H,28,31).

What are the key properties of 2-[2-(4-fluorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide?

2-[2-(4-fluorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide has a molecular weight of 547.67 g/mol, XLogP of 4.99, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-fluorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide is sourced from PubChem (CID 3928746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).