(Z,5R)-N-(6,7-dichloro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride

C₁₆H₁₇Cl₃N₄OS — CID 137211225

About (Z,5R)-N-(6,7-dichloro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride

(Z,5R)-N-(6,7-dichloro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride (PubChem CID 137211225) has the molecular formula C₁₆H₁₇Cl₃N₄OS and a molecular weight of 419.77 g/mol. Its IUPAC name is (Z,5R)-N-(6,7-dichloro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride.

Molecular Properties

• Compound Name: (Z,5R)-N-(6,7-dichloro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
• PubChem CID: 137211225
• Molecular Formula: C₁₆H₁₇Cl₃N₄OS
• Molecular Weight: 419.77 g/mol
• Exact Mass: 418.02
• IUPAC Name: (Z,5R)-N-(6,7-dichloro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
• SMILES: Cl.Clc1ccc2nc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)sc2c1Cl
• InChI: InChI=1S/C16H16Cl2N4OS.ClH/c17-10-1-2-11-14(13(10)18)24-15(19-11)20-12-7-16(23-21-12)8-22-5-3-9(16)4-6-22;/h1-2,9H,3-8H2,(H,19,20,21);1H/t16-;/m0./s1
• InChIKey: MYGDFPKWAAFEJM-NTISSMGPSA-N
• XLogP: 4.44
• TPSA: 49.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.77
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z,5R)-N-(6,7-dichloro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride?

The IUPAC name of (Z,5R)-N-(6,7-dichloro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride (CID 137211225) is (Z,5R)-N-(6,7-dichloro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride.

What is the SMILES notation for (Z,5R)-N-(6,7-dichloro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride?

The canonical SMILES for (Z,5R)-N-(6,7-dichloro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride is Cl.Clc1ccc2nc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)sc2c1Cl.

What is the InChIKey of (Z,5R)-N-(6,7-dichloro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride?

The InChIKey is MYGDFPKWAAFEJM-NTISSMGPSA-N. The full InChI is InChI=1S/C16H16Cl2N4OS.ClH/c17-10-1-2-11-14(13(10)18)24-15(19-11)20-12-7-16(23-21-12)8-22-5-3-9(16)4-6-22;/h1-2,9H,3-8H2,(H,19,20,21);1H/t16-;/m0./s1.

What are the key properties of (Z,5R)-N-(6,7-dichloro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride?

(Z,5R)-N-(6,7-dichloro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride has a molecular weight of 419.77 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,5R)-N-(6,7-dichloro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride is sourced from PubChem (CID 137211225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 137211225 — identifiers, structure, computed properties (public domain)

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