5-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid

C17H11NO6S2 — CID 2132864

About 5-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid

5-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid (PubChem CID 2132864) has the molecular formula C17H11NO6S2 and a molecular weight of 389.41 g/mol. Its IUPAC name is 5-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 2132864
• Molecular Formula: C17H11NO6S2
• Molecular Weight: 389.41 g/mol
• Exact Mass: 389.00
• IUPAC Name: 5-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid
• SMILES: Cc1ccc(/C=C2/SC(=S)N(c3cc(C(=O)O)cc(C(=O)O)c3)C2=O)o1
• InChI: InChI=1S/C17H11NO6S2/c1-8-2-3-12(24-8)7-13-14(19)18(17(25)26-13)11-5-9(15(20)21)4-10(6-11)16(22)23/h2-7H,1H3,(H,20,21)(H,22,23)/b13-7+
• InChIKey: DAYZATPKMFBXQU-NTUHNPAUSA-N
• XLogP: 3.39
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.41
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
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 5-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid (CID 2132864) is 5-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid.

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

The canonical SMILES for 5-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid is Cc1ccc(/C=C2/SC(=S)N(c3cc(C(=O)O)cc(C(=O)O)c3)C2=O)o1.

What is the InChIKey of 5-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid?

The InChIKey is DAYZATPKMFBXQU-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H11NO6S2/c1-8-2-3-12(24-8)7-13-14(19)18(17(25)26-13)11-5-9(15(20)21)4-10(6-11)16(22)23/h2-7H,1H3,(H,20,21)(H,22,23)/b13-7+.

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

5-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 389.41 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 2132864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).