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

C31H31N3O2S — CID 41066928

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

(2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide (PubChem CID 41066928) has the molecular formula C31H31N3O2S and a molecular weight of 509.68 g/mol. Its IUPAC name is (2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: (2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
• PubChem CID: 41066928
• Molecular Formula: C31H31N3O2S
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.21
• IUPAC Name: (2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
• SMILES: CCCCc1ccc(C[C@@H]2S/C(=C(\C#N)C(=O)NCCc3ccccc3)N(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C31H31N3O2S/c1-2-3-10-24-15-17-25(18-16-24)21-28-30(36)34(26-13-8-5-9-14-26)31(37-28)27(22-32)29(35)33-20-19-23-11-6-4-7-12-23/h4-9,11-18,28H,2-3,10,19-21H2,1H3,(H,33,35)/b31-27+/t28-/m0/s1
• InChIKey: KBTQMVAYQUBJLW-HONSFURUSA-N
• XLogP: 5.81
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	5.81
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-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide?

The IUPAC name of (2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide (CID 41066928) is (2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide.

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

The canonical SMILES for (2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide is CCCCc1ccc(C[C@@H]2S/C(=C(\C#N)C(=O)NCCc3ccccc3)N(c3ccccc3)C2=O)cc1.

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

The InChIKey is KBTQMVAYQUBJLW-HONSFURUSA-N. The full InChI is InChI=1S/C31H31N3O2S/c1-2-3-10-24-15-17-25(18-16-24)21-28-30(36)34(26-13-8-5-9-14-26)31(37-28)27(22-32)29(35)33-20-19-23-11-6-4-7-12-23/h4-9,11-18,28H,2-3,10,19-21H2,1H3,(H,33,35)/b31-27+/t28-/m0/s1.

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

(2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide has a molecular weight of 509.68 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 41066928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).