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

C10H8N2O4S2 — CID 54200355

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

2-[5-[(5-methyl-1,2-oxazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 54200355) has the molecular formula C10H8N2O4S2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-[5-[(5-methyl-1,2-oxazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[(5-methyl-1,2-oxazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 54200355
• Molecular Formula: C10H8N2O4S2
• Molecular Weight: 284.32 g/mol
• Exact Mass: 283.99
• IUPAC Name: 2-[5-[(5-methyl-1,2-oxazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: Cc1cc(C=C2SC(=S)N(CC(=O)O)C2=O)no1
• InChI: InChI=1S/C10H8N2O4S2/c1-5-2-6(11-16-5)3-7-9(15)12(4-8(13)14)10(17)18-7/h2-3H,4H2,1H3,(H,13,14)
• InChIKey: POUJJEKAGPMGIE-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 83.64 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	284.32
LogP ≤ 5	1.27
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-[5-[(5-methyl-1,2-oxazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[5-[(5-methyl-1,2-oxazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 54200355) is 2-[5-[(5-methyl-1,2-oxazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[5-[(5-methyl-1,2-oxazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1cc(C=C2SC(=S)N(CC(=O)O)C2=O)no1.

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

The InChIKey is POUJJEKAGPMGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S2/c1-5-2-6(11-16-5)3-7-9(15)12(4-8(13)14)10(17)18-7/h2-3H,4H2,1H3,(H,13,14).

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

2-[5-[(5-methyl-1,2-oxazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 284.32 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(5-methyl-1,2-oxazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 54200355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).