(Z)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine

C16H15F3N4OS — CID 137211146

IUPAC(Z)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESFc1cc2sc(/N=C3/CC4(CN5CCC4CC5)ON3)nc2c(F)c1F
InChIInChI=1S/C16H15F3N4OS/c17-9-5-10-14(13(19)12(9)18)21-15(25-10)20-11-6-16(24-22-11)7-23-3-1-8(16)2-4-23/h5,8H,1-4,6-7H2,(H,20,21,22)
InChIKeyPRBKQTMPZWCAPA-UHFFFAOYSA-N
MW368.38 g/mol
LogP3.13
Rot. Bonds1

About (Z)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine

(Z)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (PubChem CID 137211146) has the molecular formula C16H15F3N4OS and a molecular weight of 368.38 g/mol. Its IUPAC name is (Z)-N-(4,5,6-trifluoro-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-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
PubChem CID137211146
Molecular FormulaC16H15F3N4OS
Molecular Weight368.38 g/mol
Exact Mass368.09
IUPAC Name(Z)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESFc1cc2sc(/N=C3/CC4(CN5CCC4CC5)ON3)nc2c(F)c1F
InChIInChI=1S/C16H15F3N4OS/c17-9-5-10-14(13(19)12(9)18)21-15(25-10)20-11-6-16(24-22-11)7-23-3-1-8(16)2-4-23/h5,8H,1-4,6-7H2,(H,20,21,22)
InChIKeyPRBKQTMPZWCAPA-UHFFFAOYSA-N
XLogP3.13
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z)-N-(4,5,6-trifluoro-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 (Z)-N-(4,5,6-trifluoro-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-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (CID 137211146) is (Z)-N-(4,5,6-trifluoro-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-(4,5,6-trifluoro-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-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is Fc1cc2sc(/N=C3/CC4(CN5CCC4CC5)ON3)nc2c(F)c1F.
What is the InChIKey of (Z)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The InChIKey is PRBKQTMPZWCAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4OS/c17-9-5-10-14(13(19)12(9)18)21-15(25-10)20-11-6-16(24-22-11)7-23-3-1-8(16)2-4-23/h5,8H,1-4,6-7H2,(H,20,21,22).
What are the key properties of (Z)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
(Z)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine has a molecular weight of 368.38 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is sourced from PubChem (CID 137211146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).