2-[5-[(3-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide

C28H24ClN3O2S — CID 4310846

About 2-[5-[(3-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide

2-[5-[(3-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide (PubChem CID 4310846) has the molecular formula C28H24ClN3O2S and a molecular weight of 502.04 g/mol. Its IUPAC name is 2-[5-[(3-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[(3-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide
• PubChem CID: 4310846
• Molecular Formula: C28H24ClN3O2S
• Molecular Weight: 502.04 g/mol
• Exact Mass: 501.13
• IUPAC Name: 2-[5-[(3-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccc(CC2SC(=C(C#N)C(=O)Nc3ccccc3C)N(c3ccccc3C)C2=O)cc1Cl
• InChI: InChI=1S/C28H24ClN3O2S/c1-17-12-13-20(14-22(17)29)15-25-27(34)32(24-11-7-5-9-19(24)3)28(35-25)21(16-30)26(33)31-23-10-6-4-8-18(23)2/h4-14,25H,15H2,1-3H3,(H,31,33)
• InChIKey: KMORUQHOFFOHIP-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.04
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[5-[(3-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide (CID 4310846) is 2-[5-[(3-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[5-[(3-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[5-[(3-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide is Cc1ccc(CC2SC(=C(C#N)C(=O)Nc3ccccc3C)N(c3ccccc3C)C2=O)cc1Cl.

What is the InChIKey of 2-[5-[(3-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide?

The InChIKey is KMORUQHOFFOHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O2S/c1-17-12-13-20(14-22(17)29)15-25-27(34)32(24-11-7-5-9-19(24)3)28(35-25)21(16-30)26(33)31-23-10-6-4-8-18(23)2/h4-14,25H,15H2,1-3H3,(H,31,33).

What are the key properties of 2-[5-[(3-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide?

2-[5-[(3-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide has a molecular weight of 502.04 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 4310846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).