2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide

C24H26FN3O5S2 — CID 51858939

About 2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide

2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 51858939) has the molecular formula C24H26FN3O5S2 and a molecular weight of 519.62 g/mol. Its IUPAC name is 2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 51858939
• Molecular Formula: C24H26FN3O5S2
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.13
• IUPAC Name: 2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)C[C@@H]2SC(=NS(=O)(=O)c3ccc(F)cc3)N(C3CCCCC3)C2=O)cc1
• InChI: InChI=1S/C24H26FN3O5S2/c1-33-19-11-9-17(10-12-19)26-22(29)15-21-23(30)28(18-5-3-2-4-6-18)24(34-21)27-35(31,32)20-13-7-16(25)8-14-20/h7-14,18,21H,2-6,15H2,1H3,(H,26,29)/t21-/m0/s1
• InChIKey: IXBANYWXHNPBSQ-NRFANRHFSA-N
• XLogP: 4.18
• TPSA: 105.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	4.18
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 2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide (CID 51858939) is 2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C[C@@H]2SC(=NS(=O)(=O)c3ccc(F)cc3)N(C3CCCCC3)C2=O)cc1.

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

The InChIKey is IXBANYWXHNPBSQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26FN3O5S2/c1-33-19-11-9-17(10-12-19)26-22(29)15-21-23(30)28(18-5-3-2-4-6-18)24(34-21)27-35(31,32)20-13-7-16(25)8-14-20/h7-14,18,21H,2-6,15H2,1H3,(H,26,29)/t21-/m0/s1.

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

2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 519.62 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 51858939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).