2-[(5E)-5-[(2-methylpyrazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C10H9N3O3S2 — CID 17374996

About 2-[(5E)-5-[(2-methylpyrazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[(2-methylpyrazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 17374996) has the molecular formula C10H9N3O3S2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[(5E)-5-[(2-methylpyrazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(2-methylpyrazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 17374996
• Molecular Formula: C10H9N3O3S2
• Molecular Weight: 283.33 g/mol
• Exact Mass: 283.01
• IUPAC Name: 2-[(5E)-5-[(2-methylpyrazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: Cn1nccc1/C=C1/SC(=S)N(CC(=O)O)C1=O
• InChI: InChI=1S/C10H9N3O3S2/c1-12-6(2-3-11-12)4-7-9(16)13(5-8(14)15)10(17)18-7/h2-4H,5H2,1H3,(H,14,15)/b7-4+
• InChIKey: ZFUFBTZRBHFMEC-QPJJXVBHSA-N
• XLogP: 0.71
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	283.33
LogP ≤ 5	0.71
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 2-[(5E)-5-[(2-methylpyrazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5E)-5-[(2-methylpyrazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 17374996) is 2-[(5E)-5-[(2-methylpyrazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(5E)-5-[(2-methylpyrazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cn1nccc1/C=C1/SC(=S)N(CC(=O)O)C1=O.

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

The InChIKey is ZFUFBTZRBHFMEC-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H9N3O3S2/c1-12-6(2-3-11-12)4-7-9(16)13(5-8(14)15)10(17)18-7/h2-4H,5H2,1H3,(H,14,15)/b7-4+.

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

2-[(5E)-5-[(2-methylpyrazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 283.33 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(2-methylpyrazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 17374996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).