Methyl 5-iodo-1,2,4-thiadiazole-3-carboxylate

C₄H₃IN₂O₂S — CID 154724516

About Methyl 5-iodo-1,2,4-thiadiazole-3-carboxylate

Methyl 5-iodo-1,2,4-thiadiazole-3-carboxylate (PubChem CID 154724516) has the molecular formula C₄H₃IN₂O₂S and a molecular weight of 270.05 g/mol. Its IUPAC name is methyl 5-iodo-1,2,4-thiadiazole-3-carboxylate.

Molecular Properties

• Compound Name: Methyl 5-iodo-1,2,4-thiadiazole-3-carboxylate
• PubChem CID: 154724516
• Molecular Formula: C₄H₃IN₂O₂S
• Molecular Weight: 270.05 g/mol
• Exact Mass: 269.90
• IUPAC Name: methyl 5-iodo-1,2,4-thiadiazole-3-carboxylate
• SMILES: COC(=O)c1nsc(I)n1
• InChI: InChI=1S/C4H3IN2O2S/c1-9-3(8)2-6-4(5)10-7-2/h1H3
• InChIKey: NDZSGFNTZOOAIP-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 52.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	270.05
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 5-iodo-1,2,4-thiadiazole-3-carboxylate?

The IUPAC name of Methyl 5-iodo-1,2,4-thiadiazole-3-carboxylate (CID 154724516) is methyl 5-iodo-1,2,4-thiadiazole-3-carboxylate.

What is the SMILES notation for Methyl 5-iodo-1,2,4-thiadiazole-3-carboxylate?

The canonical SMILES for Methyl 5-iodo-1,2,4-thiadiazole-3-carboxylate is COC(=O)c1nsc(I)n1.

What is the InChIKey of Methyl 5-iodo-1,2,4-thiadiazole-3-carboxylate?

The InChIKey is NDZSGFNTZOOAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3IN2O2S/c1-9-3(8)2-6-4(5)10-7-2/h1H3.

What are the key properties of Methyl 5-iodo-1,2,4-thiadiazole-3-carboxylate?

Methyl 5-iodo-1,2,4-thiadiazole-3-carboxylate has a molecular weight of 270.05 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 5-iodo-1,2,4-thiadiazole-3-carboxylate is sourced from PubChem (CID 154724516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154724516 — identifiers, structure, computed properties (public domain)

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