2-[5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid

C14H14BrNO4S2 — CID 4514861

About 2-[5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid

2-[5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid (PubChem CID 4514861) has the molecular formula C14H14BrNO4S2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 2-[5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
• PubChem CID: 4514861
• Molecular Formula: C14H14BrNO4S2
• Molecular Weight: 404.31 g/mol
• Exact Mass: 402.95
• IUPAC Name: 2-[5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
• SMILES: CC(C)CC(C(=O)O)N1C(=O)C(=Cc2ccc(Br)o2)SC1=S
• InChI: InChI=1S/C14H14BrNO4S2/c1-7(2)5-9(13(18)19)16-12(17)10(22-14(16)21)6-8-3-4-11(15)20-8/h3-4,6-7,9H,5H2,1-2H3,(H,18,19)
• InChIKey: CKOPVRIIUBFCOU-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.31
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-[5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid?

The IUPAC name of 2-[5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid (CID 4514861) is 2-[5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid.

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

The canonical SMILES for 2-[5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N1C(=O)C(=Cc2ccc(Br)o2)SC1=S.

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

The InChIKey is CKOPVRIIUBFCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4S2/c1-7(2)5-9(13(18)19)16-12(17)10(22-14(16)21)6-8-3-4-11(15)20-8/h3-4,6-7,9H,5H2,1-2H3,(H,18,19).

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

2-[5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid has a molecular weight of 404.31 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid is sourced from PubChem (CID 4514861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).