(2R)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C12H12N2O4S2 — CID 7656641

About (2R)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

(2R)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 7656641) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 7656641
• Molecular Formula: C12H12N2O4S2
• Molecular Weight: 312.37 g/mol
• Exact Mass: 312.02
• IUPAC Name: (2R)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: Cn1ccc(/C=C2/SC(=S)N([C@H](CO)C(=O)O)C2=O)c1
• InChI: InChI=1S/C12H12N2O4S2/c1-13-3-2-7(5-13)4-9-10(16)14(12(19)20-9)8(6-15)11(17)18/h2-5,8,15H,6H2,1H3,(H,17,18)/b9-4+/t8-/m1/s1
• InChIKey: FLHKRSAOGAXLKE-SXPLAPADSA-N
• XLogP: 0.67
• TPSA: 82.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.37
LogP ≤ 5	0.67
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 (2R)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of (2R)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 7656641) is (2R)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for (2R)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for (2R)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is Cn1ccc(/C=C2/SC(=S)N([C@H](CO)C(=O)O)C2=O)c1.

What is the InChIKey of (2R)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is FLHKRSAOGAXLKE-SXPLAPADSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c1-13-3-2-7(5-13)4-9-10(16)14(12(19)20-9)8(6-15)11(17)18/h2-5,8,15H,6H2,1H3,(H,17,18)/b9-4+/t8-/m1/s1.

What are the key properties of (2R)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

(2R)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 312.37 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 7656641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).