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

C16H17FN4OS — CID 157448568

IUPAC(5R)-N-(5-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESFc1ccc2sc(N=C3C[C@@]4(CN5CCC4CC5)ON3)nc2c1
InChIInChI=1S/C16H17FN4OS/c17-11-1-2-13-12(7-11)18-15(23-13)19-14-8-16(22-20-14)9-21-5-3-10(16)4-6-21/h1-2,7,10H,3-6,8-9H2,(H,18,19,20)/t16-/m0/s1
InChIKeyJDEJULWGFPDPLK-INIZCTEOSA-N
MW332.40 g/mol
LogP2.85
Rot. Bonds1

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

(5R)-N-(5-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (PubChem CID 157448568) has the molecular formula C16H17FN4OS and a molecular weight of 332.40 g/mol. Its IUPAC name is (5R)-N-(5-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-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
PubChem CID157448568
Molecular FormulaC16H17FN4OS
Molecular Weight332.40 g/mol
Exact Mass332.11
IUPAC Name(5R)-N-(5-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESFc1ccc2sc(N=C3C[C@@]4(CN5CCC4CC5)ON3)nc2c1
InChIInChI=1S/C16H17FN4OS/c17-11-1-2-13-12(7-11)18-15(23-13)19-14-8-16(22-20-14)9-21-5-3-10(16)4-6-21/h1-2,7,10H,3-6,8-9H2,(H,18,19,20)/t16-/m0/s1
InChIKeyJDEJULWGFPDPLK-INIZCTEOSA-N
XLogP2.85
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-(5-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-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (CID 157448568) is (5R)-N-(5-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-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-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is Fc1ccc2sc(N=C3C[C@@]4(CN5CCC4CC5)ON3)nc2c1.
What is the InChIKey of (5R)-N-(5-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The InChIKey is JDEJULWGFPDPLK-INIZCTEOSA-N. The full InChI is InChI=1S/C16H17FN4OS/c17-11-1-2-13-12(7-11)18-15(23-13)19-14-8-16(22-20-14)9-21-5-3-10(16)4-6-21/h1-2,7,10H,3-6,8-9H2,(H,18,19,20)/t16-/m0/s1.
What are the key properties of (5R)-N-(5-fluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
(5R)-N-(5-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 332.40 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(5-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 157448568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).