(5E)-3-(cyclohexylmethyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione

C20H23NO5S — CID 126152754

About (5E)-3-(cyclohexylmethyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(cyclohexylmethyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126152754) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is (5E)-3-(cyclohexylmethyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(cyclohexylmethyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126152754
• Molecular Formula: C20H23NO5S
• Molecular Weight: 389.47 g/mol
• Exact Mass: 389.13
• IUPAC Name: (5E)-3-(cyclohexylmethyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc2c(cc1/C=C1/SC(=O)N(CC3CCCCC3)C1=O)OCO2
• InChI: InChI=1S/C20H23NO5S/c1-2-24-15-10-17-16(25-12-26-17)8-14(15)9-18-19(22)21(20(23)27-18)11-13-6-4-3-5-7-13/h8-10,13H,2-7,11-12H2,1H3/b18-9+
• InChIKey: STEYOQVACSQKIM-GIJQJNRQSA-N
• XLogP: 4.43
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.47
LogP ≤ 5	4.43
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 (5E)-3-(cyclohexylmethyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126152754) is (5E)-3-(cyclohexylmethyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(cyclohexylmethyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc2c(cc1/C=C1/SC(=O)N(CC3CCCCC3)C1=O)OCO2.

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

The InChIKey is STEYOQVACSQKIM-GIJQJNRQSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-2-24-15-10-17-16(25-12-26-17)8-14(15)9-18-19(22)21(20(23)27-18)11-13-6-4-3-5-7-13/h8-10,13H,2-7,11-12H2,1H3/b18-9+.

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

(5E)-3-(cyclohexylmethyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 389.47 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(cyclohexylmethyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126152754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).