2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methylmorpholine

C₉H₁₃ClN₂OS — CID 79086194

About 2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methylmorpholine

2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methylmorpholine (PubChem CID 79086194) has the molecular formula C₉H₁₃ClN₂OS and a molecular weight of 232.74 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methylmorpholine.

Molecular Properties

• Compound Name: 2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methylmorpholine
• PubChem CID: 79086194
• Molecular Formula: C₉H₁₃ClN₂OS
• Molecular Weight: 232.74 g/mol
• Exact Mass: 232.04
• IUPAC Name: 2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methylmorpholine
• SMILES: CN1CCOC(c2ncc(CCl)s2)C1
• InChI: InChI=1S/C9H13ClN2OS/c1-12-2-3-13-8(6-12)9-11-5-7(4-10)14-9/h5,8H,2-4,6H2,1H3
• InChIKey: ZWICOCZHRNCLJH-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 25.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	232.74
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methylmorpholine?

The IUPAC name of 2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methylmorpholine (CID 79086194) is 2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methylmorpholine.

What is the SMILES notation for 2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methylmorpholine?

The canonical SMILES for 2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methylmorpholine is CN1CCOC(c2ncc(CCl)s2)C1.

What is the InChIKey of 2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methylmorpholine?

The InChIKey is ZWICOCZHRNCLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2OS/c1-12-2-3-13-8(6-12)9-11-5-7(4-10)14-9/h5,8H,2-4,6H2,1H3.

What are the key properties of 2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methylmorpholine?

2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methylmorpholine has a molecular weight of 232.74 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methylmorpholine is sourced from PubChem (CID 79086194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 79086194 — identifiers, structure, computed properties (public domain)

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