2-[(5S)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide

C23H24ClN3O2S — CID 1218059

About 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide

2-[(5S)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 1218059) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 1218059
• Molecular Formula: C23H24ClN3O2S
• Molecular Weight: 441.98 g/mol
• Exact Mass: 441.13
• IUPAC Name: 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide
• SMILES: C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S/C1=N\c1ccc(C)c(Cl)c1
• InChI: InChI=1S/C23H24ClN3O2S/c1-5-11-27-22(29)20(13-21(28)26-19-8-6-7-14(2)16(19)4)30-23(27)25-17-10-9-15(3)18(24)12-17/h5-10,12,20H,1,11,13H2,2-4H3,(H,26,28)/b25-23-/t20-/m0/s1
• InChIKey: KTPDPPXJUVXQGD-ZPKJPUMHSA-N
• XLogP: 5.41
• 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	441.98
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide?

The IUPAC name of 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide (CID 1218059) is 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide?

The canonical SMILES for 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide is C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S/C1=N\c1ccc(C)c(Cl)c1.

What is the InChIKey of 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide?

The InChIKey is KTPDPPXJUVXQGD-ZPKJPUMHSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c1-5-11-27-22(29)20(13-21(28)26-19-8-6-7-14(2)16(19)4)30-23(27)25-17-10-9-15(3)18(24)12-17/h5-10,12,20H,1,11,13H2,2-4H3,(H,26,28)/b25-23-/t20-/m0/s1.

What are the key properties of 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide?

2-[(5S)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 441.98 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 1218059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).