(5R)-N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine

C16H16ClFN4OS — CID 158193180

IUPAC(5R)-N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESFc1cc2sc(N=C3C[C@@]4(CN5CCC4CC5)ON3)nc2cc1Cl
InChIInChI=1S/C16H16ClFN4OS/c17-10-5-12-13(6-11(10)18)24-15(19-12)20-14-7-16(23-21-14)8-22-3-1-9(16)2-4-22/h5-6,9H,1-4,7-8H2,(H,19,20,21)/t16-/m0/s1
InChIKeyYNXXMCGLDGLFTI-INIZCTEOSA-N
MW366.85 g/mol
LogP3.51
Rot. Bonds1

About (5R)-N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine

(5R)-N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (PubChem CID 158193180) has the molecular formula C16H16ClFN4OS and a molecular weight of 366.85 g/mol. Its IUPAC name is (5R)-N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.

Molecular Properties

Compound Name(5R)-N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
PubChem CID158193180
Molecular FormulaC16H16ClFN4OS
Molecular Weight366.85 g/mol
Exact Mass366.07
IUPAC Name(5R)-N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESFc1cc2sc(N=C3C[C@@]4(CN5CCC4CC5)ON3)nc2cc1Cl
InChIInChI=1S/C16H16ClFN4OS/c17-10-5-12-13(6-11(10)18)24-15(19-12)20-14-7-16(23-21-14)8-22-3-1-9(16)2-4-22/h5-6,9H,1-4,7-8H2,(H,19,20,21)/t16-/m0/s1
InChIKeyYNXXMCGLDGLFTI-INIZCTEOSA-N
XLogP3.51
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R)-N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The IUPAC name of (5R)-N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (CID 158193180) is (5R)-N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.
What is the SMILES notation for (5R)-N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The canonical SMILES for (5R)-N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is Fc1cc2sc(N=C3C[C@@]4(CN5CCC4CC5)ON3)nc2cc1Cl.
What is the InChIKey of (5R)-N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The InChIKey is YNXXMCGLDGLFTI-INIZCTEOSA-N. The full InChI is InChI=1S/C16H16ClFN4OS/c17-10-5-12-13(6-11(10)18)24-15(19-12)20-14-7-16(23-21-14)8-22-3-1-9(16)2-4-22/h5-6,9H,1-4,7-8H2,(H,19,20,21)/t16-/m0/s1.
What are the key properties of (5R)-N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
(5R)-N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine has a molecular weight of 366.85 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is sourced from PubChem (CID 158193180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).