2-[(5S)-3-(3-methylbutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide

C23H27N3O2S — CID 8715739

About 2-[(5S)-3-(3-methylbutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide

2-[(5S)-3-(3-methylbutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide (PubChem CID 8715739) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[(5S)-3-(3-methylbutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-3-(3-methylbutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
• PubChem CID: 8715739
• Molecular Formula: C23H27N3O2S
• Molecular Weight: 409.56 g/mol
• Exact Mass: 409.18
• IUPAC Name: 2-[(5S)-3-(3-methylbutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(CCC(C)C)C1=O
• InChI: InChI=1S/C23H27N3O2S/c1-16(2)13-14-26-22(28)20(29-23(26)24-18-10-5-4-6-11-18)15-21(27)25-19-12-8-7-9-17(19)3/h4-12,16,20H,13-15H2,1-3H3,(H,25,27)/b24-23-/t20-/m0/s1
• InChIKey: HGOPTGLFIBGDNU-NVWMPKGRSA-N
• XLogP: 5.00
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.56
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-(3-methylbutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[(5S)-3-(3-methylbutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide (CID 8715739) is 2-[(5S)-3-(3-methylbutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(5S)-3-(3-methylbutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(CCC(C)C)C1=O.

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

The InChIKey is HGOPTGLFIBGDNU-NVWMPKGRSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-16(2)13-14-26-22(28)20(29-23(26)24-18-10-5-4-6-11-18)15-21(27)25-19-12-8-7-9-17(19)3/h4-12,16,20H,13-15H2,1-3H3,(H,25,27)/b24-23-/t20-/m0/s1.

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

2-[(5S)-3-(3-methylbutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 409.56 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-3-(3-methylbutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 8715739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).