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

C17H17F3N4OS — CID 137211203

IUPAC(Z)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESFC(F)(F)c1ccc2nc(/N=C3/CC4(CN5CCC4CC5)ON3)sc2c1
InChIInChI=1S/C17H17F3N4OS/c18-17(19,20)11-1-2-12-13(7-11)26-15(21-12)22-14-8-16(25-23-14)9-24-5-3-10(16)4-6-24/h1-2,7,10H,3-6,8-9H2,(H,21,22,23)
InChIKeyJMMPHQNZXCCVOQ-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.73
Rot. Bonds1

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

(Z)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (PubChem CID 137211203) has the molecular formula C17H17F3N4OS and a molecular weight of 382.41 g/mol. Its IUPAC name is (Z)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.

Molecular Properties

Compound Name(Z)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
PubChem CID137211203
Molecular FormulaC17H17F3N4OS
Molecular Weight382.41 g/mol
Exact Mass382.11
IUPAC Name(Z)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESFC(F)(F)c1ccc2nc(/N=C3/CC4(CN5CCC4CC5)ON3)sc2c1
InChIInChI=1S/C17H17F3N4OS/c18-17(19,20)11-1-2-12-13(7-11)26-15(21-12)22-14-8-16(25-23-14)9-24-5-3-10(16)4-6-24/h1-2,7,10H,3-6,8-9H2,(H,21,22,23)
InChIKeyJMMPHQNZXCCVOQ-UHFFFAOYSA-N
XLogP3.73
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.73
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 (Z)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The IUPAC name of (Z)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (CID 137211203) is (Z)-N-[6-(trifluoromethyl)-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 (Z)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The canonical SMILES for (Z)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is FC(F)(F)c1ccc2nc(/N=C3/CC4(CN5CCC4CC5)ON3)sc2c1.
What is the InChIKey of (Z)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The InChIKey is JMMPHQNZXCCVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4OS/c18-17(19,20)11-1-2-12-13(7-11)26-15(21-12)22-14-8-16(25-23-14)9-24-5-3-10(16)4-6-24/h1-2,7,10H,3-6,8-9H2,(H,21,22,23).
What are the key properties of (Z)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
(Z)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine has a molecular weight of 382.41 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is sourced from PubChem (CID 137211203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).