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

C25H29N3O5S2 — CID 51665664

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

2-[(5S)-3-cyclohexyl-2-(4-methylphenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 51665664) has the molecular formula C25H29N3O5S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 2-[(5S)-3-cyclohexyl-2-(4-methylphenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-3-cyclohexyl-2-(4-methylphenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 51665664
• Molecular Formula: C25H29N3O5S2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.15
• IUPAC Name: 2-[(5S)-3-cyclohexyl-2-(4-methylphenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)C[C@@H]2SC(=NS(=O)(=O)c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc1
• InChI: InChI=1S/C25H29N3O5S2/c1-17-8-14-21(15-9-17)35(31,32)27-25-28(19-6-4-3-5-7-19)24(30)22(34-25)16-23(29)26-18-10-12-20(33-2)13-11-18/h8-15,19,22H,3-7,16H2,1-2H3,(H,26,29)/t22-/m0/s1
• InChIKey: SHVWMYBJHIQDSO-QFIPXVFZSA-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-[(5S)-3-cyclohexyl-2-(4-methylphenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5S)-3-cyclohexyl-2-(4-methylphenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide (CID 51665664) is 2-[(5S)-3-cyclohexyl-2-(4-methylphenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide.

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

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

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

The InChIKey is SHVWMYBJHIQDSO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N3O5S2/c1-17-8-14-21(15-9-17)35(31,32)27-25-28(19-6-4-3-5-7-19)24(30)22(34-25)16-23(29)26-18-10-12-20(33-2)13-11-18/h8-15,19,22H,3-7,16H2,1-2H3,(H,26,29)/t22-/m0/s1.

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

2-[(5S)-3-cyclohexyl-2-(4-methylphenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-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-[(5S)-3-cyclohexyl-2-(4-methylphenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 51665664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).