4-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C15H11F2NO5S2 — CID 72655398

About 4-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72655398) has the molecular formula C15H11F2NO5S2 and a molecular weight of 387.39 g/mol. Its IUPAC name is 4-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 72655398
• Molecular Formula: C15H11F2NO5S2
• Molecular Weight: 387.39 g/mol
• Exact Mass: 387.00
• IUPAC Name: 4-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)C(=Cc2cccc3c2OC(F)(F)O3)SC1=S
• InChI: InChI=1S/C15H11F2NO5S2/c16-15(17)22-9-4-1-3-8(12(9)23-15)7-10-13(21)18(14(24)25-10)6-2-5-11(19)20/h1,3-4,7H,2,5-6H2,(H,19,20)
• InChIKey: DBSWBYHFWTZBNB-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.39
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72655398) is 4-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The canonical SMILES for 4-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=Cc2cccc3c2OC(F)(F)O3)SC1=S.

What is the InChIKey of 4-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is DBSWBYHFWTZBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO5S2/c16-15(17)22-9-4-1-3-8(12(9)23-15)7-10-13(21)18(14(24)25-10)6-2-5-11(19)20/h1,3-4,7H,2,5-6H2,(H,19,20).

What are the key properties of 4-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

4-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 387.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72655398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).