Methyclothiazide

C₉H₁₁Cl₂N₃O₄S₂ — CID 4121

About Methyclothiazide

Methyclothiazide (PubChem CID 4121) has the molecular formula C₉H₁₁Cl₂N₃O₄S₂ and a molecular weight of 360.24 g/mol. Its IUPAC name is 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

• Compound Name: Methyclothiazide
• PubChem CID: 4121
• Molecular Formula: C₉H₁₁Cl₂N₃O₄S₂
• Molecular Weight: 360.24 g/mol
• Exact Mass: 358.96
• IUPAC Name: 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide
• SMILES: CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
• InChI: InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)
• InChIKey: CESYKOGBSMNBPD-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 109.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.24
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyclothiazide?

The IUPAC name of Methyclothiazide (CID 4121) is 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide.

What is the SMILES notation for Methyclothiazide?

The canonical SMILES for Methyclothiazide is CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O.

What is the InChIKey of Methyclothiazide?

The InChIKey is CESYKOGBSMNBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16).

What are the key properties of Methyclothiazide?

Methyclothiazide has a molecular weight of 360.24 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyclothiazide is sourced from PubChem (CID 4121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4121 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1759 — approved-drug record (CC BY-SA 4.0)

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