(5E)-3-[(dibutylamino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C22H32N2O2S — CID 6088855

About (5E)-3-[(dibutylamino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(dibutylamino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 6088855) has the molecular formula C22H32N2O2S and a molecular weight of 388.58 g/mol. Its IUPAC name is (5E)-3-[(dibutylamino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(dibutylamino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 6088855
• Molecular Formula: C22H32N2O2S
• Molecular Weight: 388.58 g/mol
• Exact Mass: 388.22
• IUPAC Name: (5E)-3-[(dibutylamino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCCN(CCCC)CN1C(=O)S/C(=C/c2ccc(C(C)C)cc2)C1=O
• InChI: InChI=1S/C22H32N2O2S/c1-5-7-13-23(14-8-6-2)16-24-21(25)20(27-22(24)26)15-18-9-11-19(12-10-18)17(3)4/h9-12,15,17H,5-8,13-14,16H2,1-4H3/b20-15+
• InChIKey: IMKPJSHEMYKOEV-HMMYKYKNSA-N
• XLogP: 5.71
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.58
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(dibutylamino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(dibutylamino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 6088855) is (5E)-3-[(dibutylamino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(dibutylamino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(dibutylamino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCCCN(CCCC)CN1C(=O)S/C(=C/c2ccc(C(C)C)cc2)C1=O.

What is the InChIKey of (5E)-3-[(dibutylamino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is IMKPJSHEMYKOEV-HMMYKYKNSA-N. The full InChI is InChI=1S/C22H32N2O2S/c1-5-7-13-23(14-8-6-2)16-24-21(25)20(27-22(24)26)15-18-9-11-19(12-10-18)17(3)4/h9-12,15,17H,5-8,13-14,16H2,1-4H3/b20-15+.

What are the key properties of (5E)-3-[(dibutylamino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(dibutylamino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 388.58 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(dibutylamino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6088855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).