5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

C21H19NO5S — CID 2929923

About 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 2929923) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 2929923
• Molecular Formula: C21H19NO5S
• Molecular Weight: 397.45 g/mol
• Exact Mass: 397.10
• IUPAC Name: 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc2c(cc1C=C1SC(=O)N(CCCc3ccccc3)C1=O)OCO2
• InChI: InChI=1S/C21H19NO5S/c1-25-16-12-18-17(26-13-27-18)10-15(16)11-19-20(23)22(21(24)28-19)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9,13H2,1H3
• InChIKey: HTVYQWUYLOPZNQ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.45
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (CID 2929923) is 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is COc1cc2c(cc1C=C1SC(=O)N(CCCc3ccccc3)C1=O)OCO2.

What is the InChIKey of 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is HTVYQWUYLOPZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-25-16-12-18-17(26-13-27-18)10-15(16)11-19-20(23)22(21(24)28-19)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9,13H2,1H3.

What are the key properties of 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 397.45 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2929923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).