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

C28H24ClN3O2S — CID 3326404

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

2-[5-[(3-chloro-4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide (PubChem CID 3326404) 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]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[(3-chloro-4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
• PubChem CID: 3326404
• Molecular Formula: C28H24ClN3O2S
• Molecular Weight: 502.04 g/mol
• Exact Mass: 501.13
• IUPAC Name: 2-[5-[(3-chloro-4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
• SMILES: Cc1ccc(CC2SC(=C(C#N)C(=O)NCCc3ccccc3)N(c3ccccc3)C2=O)cc1Cl
• InChI: InChI=1S/C28H24ClN3O2S/c1-19-12-13-21(16-24(19)29)17-25-27(34)32(22-10-6-3-7-11-22)28(35-25)23(18-30)26(33)31-15-14-20-8-4-2-5-9-20/h2-13,16,25H,14-15,17H2,1H3,(H,31,33)
• InChIKey: PLEAXARKLZCZFL-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.04
LogP ≤ 5	5.43
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]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[5-[(3-chloro-4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide (CID 3326404) is 2-[5-[(3-chloro-4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide.

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

The canonical SMILES for 2-[5-[(3-chloro-4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide is Cc1ccc(CC2SC(=C(C#N)C(=O)NCCc3ccccc3)N(c3ccccc3)C2=O)cc1Cl.

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

The InChIKey is PLEAXARKLZCZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O2S/c1-19-12-13-21(16-24(19)29)17-25-27(34)32(22-10-6-3-7-11-22)28(35-25)23(18-30)26(33)31-15-14-20-8-4-2-5-9-20/h2-13,16,25H,14-15,17H2,1H3,(H,31,33).

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

2-[5-[(3-chloro-4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide has a molecular weight of 502.04 g/mol, XLogP of 5.43, 7 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]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 3326404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).