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

C24H27N3O2S — CID 8859526

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

2-[(5S)-3-[(1S)-1-cyclopropylethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 8859526) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[(5S)-3-[(1S)-1-cyclopropylethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-3-[(1S)-1-cyclopropylethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide
• PubChem CID: 8859526
• Molecular Formula: C24H27N3O2S
• Molecular Weight: 421.57 g/mol
• Exact Mass: 421.18
• IUPAC Name: 2-[(5S)-3-[(1S)-1-cyclopropylethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide
• SMILES: Cc1ccc(C)c(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N([C@@H](C)C3CC3)C2=O)c1
• InChI: InChI=1S/C24H27N3O2S/c1-15-9-10-16(2)20(13-15)26-22(28)14-21-23(29)27(17(3)18-11-12-18)24(30-21)25-19-7-5-4-6-8-19/h4-10,13,17-18,21H,11-12,14H2,1-3H3,(H,26,28)/b25-24-/t17-,21-/m0/s1
• InChIKey: WFZHGYVVMYEYGZ-QKIKLFBASA-N
• XLogP: 5.06
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.57
LogP ≤ 5	5.06
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-[(1S)-1-cyclopropylethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide?

The IUPAC name of 2-[(5S)-3-[(1S)-1-cyclopropylethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide (CID 8859526) is 2-[(5S)-3-[(1S)-1-cyclopropylethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[(5S)-3-[(1S)-1-cyclopropylethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide is Cc1ccc(C)c(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N([C@@H](C)C3CC3)C2=O)c1.

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

The InChIKey is WFZHGYVVMYEYGZ-QKIKLFBASA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-15-9-10-16(2)20(13-15)26-22(28)14-21-23(29)27(17(3)18-11-12-18)24(30-21)25-19-7-5-4-6-8-19/h4-10,13,17-18,21H,11-12,14H2,1-3H3,(H,26,28)/b25-24-/t17-,21-/m0/s1.

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

2-[(5S)-3-[(1S)-1-cyclopropylethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 421.57 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-3-[(1S)-1-cyclopropylethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 8859526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).