Sulfathiazole

C₉H₉N₃O₂S₂ — CID 5340

About Sulfathiazole

Sulfathiazole (PubChem CID 5340) has the molecular formula C₉H₉N₃O₂S₂ and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: Sulfathiazole
• PubChem CID: 5340
• Molecular Formula: C₉H₉N₃O₂S₂
• Molecular Weight: 255.32 g/mol
• Exact Mass: 255.01
• IUPAC Name: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
• InChI: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
• InChIKey: JNMRHUJNCSQMMB-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 85.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	255.32
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Sulfathiazole?

The IUPAC name of Sulfathiazole (CID 5340) is 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for Sulfathiazole?

The canonical SMILES for Sulfathiazole is Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.

What is the InChIKey of Sulfathiazole?

The InChIKey is JNMRHUJNCSQMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12).

What are the key properties of Sulfathiazole?

Sulfathiazole has a molecular weight of 255.32 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Sulfathiazole is sourced from PubChem (CID 5340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5340 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2527 — approved-drug record (CC BY-SA 4.0)

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