(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

IUPAC(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
SMILESCl.Clc1ccc2nc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)sc2c1Cl
InChIInChI=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
InChIKeyMYGDFPKWAAFEJM-NTISSMGPSA-N
MW419.77 g/mol
LogP4.44
Rot. Bonds1

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 CID137211225
Molecular FormulaC16H17Cl3N4OS
Molecular Weight419.77 g/mol
Exact Mass418.02
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
SMILESCl.Clc1ccc2nc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)sc2c1Cl
InChIInChI=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
InChIKeyMYGDFPKWAAFEJM-NTISSMGPSA-N
XLogP4.44
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.77
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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).