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

C18H13NO5S — CID 4982704

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

5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (PubChem CID 4982704) has the molecular formula C18H13NO5S and a molecular weight of 355.37 g/mol. Its IUPAC name is 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 4982704
• Molecular Formula: C18H13NO5S
• Molecular Weight: 355.37 g/mol
• Exact Mass: 355.05
• IUPAC Name: 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc2c(cc1C=C1SC(=O)N(c3ccccc3)C1=O)OCO2
• InChI: InChI=1S/C18H13NO5S/c1-22-13-9-15-14(23-10-24-15)7-11(13)8-16-17(20)19(18(21)25-16)12-5-3-2-4-6-12/h2-9H,10H2,1H3
• InChIKey: HDLGZFXZDNDUIZ-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.37
LogP ≤ 5	3.66
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-phenyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (CID 4982704) is 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is COc1cc2c(cc1C=C1SC(=O)N(c3ccccc3)C1=O)OCO2.

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

The InChIKey is HDLGZFXZDNDUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO5S/c1-22-13-9-15-14(23-10-24-15)7-11(13)8-16-17(20)19(18(21)25-16)12-5-3-2-4-6-12/h2-9H,10H2,1H3.

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

5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione has a molecular weight of 355.37 g/mol, XLogP of 3.66, 3 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-phenyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4982704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).