N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine

C₁₅H₁₃N₃O₂S — CID 142573841

About N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine

N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine (PubChem CID 142573841) has the molecular formula C₁₅H₁₃N₃O₂S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine
• PubChem CID: 142573841
• Molecular Formula: C₁₅H₁₃N₃O₂S
• Molecular Weight: 299.35 g/mol
• Exact Mass: 299.07
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine
• SMILES: c1ccc2c(c1)N/C(=N/Cc1ccc3c(c1)OCO3)NS2
• InChI: InChI=1S/C15H13N3O2S/c1-2-4-14-11(3-1)17-15(18-21-14)16-8-10-5-6-12-13(7-10)20-9-19-12/h1-7H,8-9H2,(H2,16,17,18)
• InChIKey: KCSDVQMYNHEVMM-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.35
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine (CID 142573841) is N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine is c1ccc2c(c1)N/C(=N/Cc1ccc3c(c1)OCO3)NS2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine?

The InChIKey is KCSDVQMYNHEVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-2-4-14-11(3-1)17-15(18-21-14)16-8-10-5-6-12-13(7-10)20-9-19-12/h1-7H,8-9H2,(H2,16,17,18).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine?

N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine has a molecular weight of 299.35 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 142573841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142573841 — identifiers, structure, computed properties (public domain)

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