(2E)-2-[(5R)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,4-dichlorophenyl)acetamide

C29H25Cl2N3O2S — CID 98340508

About (2E)-2-[(5R)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,4-dichlorophenyl)acetamide

(2E)-2-[(5R)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,4-dichlorophenyl)acetamide (PubChem CID 98340508) has the molecular formula C29H25Cl2N3O2S and a molecular weight of 550.51 g/mol. Its IUPAC name is (2E)-2-[(5R)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,4-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: (2E)-2-[(5R)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,4-dichlorophenyl)acetamide
• PubChem CID: 98340508
• Molecular Formula: C29H25Cl2N3O2S
• Molecular Weight: 550.51 g/mol
• Exact Mass: 549.10
• IUPAC Name: (2E)-2-[(5R)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,4-dichlorophenyl)acetamide
• SMILES: CCCCc1ccc(C[C@H]2S/C(=C(\C#N)C(=O)Nc3ccc(Cl)cc3Cl)N(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C29H25Cl2N3O2S/c1-2-3-7-19-10-12-20(13-11-19)16-26-28(36)34(22-8-5-4-6-9-22)29(37-26)23(18-32)27(35)33-25-15-14-21(30)17-24(25)31/h4-6,8-15,17,26H,2-3,7,16H2,1H3,(H,33,35)/b29-23+/t26-/m1/s1
• InChIKey: PWZIQCQFTRSELV-GDJOMKKCSA-N
• XLogP: 7.40
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	7.40
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 (2E)-2-[(5R)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,4-dichlorophenyl)acetamide?

The IUPAC name of (2E)-2-[(5R)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,4-dichlorophenyl)acetamide (CID 98340508) is (2E)-2-[(5R)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,4-dichlorophenyl)acetamide.

What is the SMILES notation for (2E)-2-[(5R)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,4-dichlorophenyl)acetamide?

The canonical SMILES for (2E)-2-[(5R)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,4-dichlorophenyl)acetamide is CCCCc1ccc(C[C@H]2S/C(=C(\C#N)C(=O)Nc3ccc(Cl)cc3Cl)N(c3ccccc3)C2=O)cc1.

What is the InChIKey of (2E)-2-[(5R)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,4-dichlorophenyl)acetamide?

The InChIKey is PWZIQCQFTRSELV-GDJOMKKCSA-N. The full InChI is InChI=1S/C29H25Cl2N3O2S/c1-2-3-7-19-10-12-20(13-11-19)16-26-28(36)34(22-8-5-4-6-9-22)29(37-26)23(18-32)27(35)33-25-15-14-21(30)17-24(25)31/h4-6,8-15,17,26H,2-3,7,16H2,1H3,(H,33,35)/b29-23+/t26-/m1/s1.

What are the key properties of (2E)-2-[(5R)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,4-dichlorophenyl)acetamide?

(2E)-2-[(5R)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,4-dichlorophenyl)acetamide has a molecular weight of 550.51 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(5R)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,4-dichlorophenyl)acetamide is sourced from PubChem (CID 98340508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).