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

C25H29N3O5S2 — CID 3248625

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

2-[3-cyclohexyl-2-(4-methylphenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 3248625) has the molecular formula C25H29N3O5S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 2-[3-cyclohexyl-2-(4-methylphenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-cyclohexyl-2-(4-methylphenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 3248625
• Molecular Formula: C25H29N3O5S2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.15
• IUPAC Name: 2-[3-cyclohexyl-2-(4-methylphenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(NC(=O)CC2SC(=NS(=O)(=O)c3ccc(C)cc3)N(C3CCCCC3)C2=O)c1
• InChI: InChI=1S/C25H29N3O5S2/c1-17-11-13-21(14-12-17)35(31,32)27-25-28(19-8-4-3-5-9-19)24(30)22(34-25)16-23(29)26-18-7-6-10-20(15-18)33-2/h6-7,10-15,19,22H,3-5,8-9,16H2,1-2H3,(H,26,29)
• InChIKey: CCLUIAUPAFEDNQ-UHFFFAOYSA-N
• XLogP: 4.35
• 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	515.66
LogP ≤ 5	4.35
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-[3-cyclohexyl-2-(4-methylphenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-[3-cyclohexyl-2-(4-methylphenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide (CID 3248625) is 2-[3-cyclohexyl-2-(4-methylphenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[3-cyclohexyl-2-(4-methylphenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CC2SC(=NS(=O)(=O)c3ccc(C)cc3)N(C3CCCCC3)C2=O)c1.

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

The InChIKey is CCLUIAUPAFEDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S2/c1-17-11-13-21(14-12-17)35(31,32)27-25-28(19-8-4-3-5-9-19)24(30)22(34-25)16-23(29)26-18-7-6-10-20(15-18)33-2/h6-7,10-15,19,22H,3-5,8-9,16H2,1-2H3,(H,26,29).

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

2-[3-cyclohexyl-2-(4-methylphenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 515.66 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyclohexyl-2-(4-methylphenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 3248625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).