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

C17H17F3N4OS — CID 137211104

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

(Z)-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (PubChem CID 137211104) has the molecular formula C17H17F3N4OS and a molecular weight of 382.41 g/mol. Its IUPAC name is (Z)-N-[5-(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-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
• PubChem CID: 137211104
• Molecular Formula: C17H17F3N4OS
• Molecular Weight: 382.41 g/mol
• Exact Mass: 382.11
• IUPAC Name: (Z)-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
• SMILES: FC(F)(F)c1ccc2sc(/N=C3/CC4(CN5CCC4CC5)ON3)nc2c1
• InChI: InChI=1S/C17H17F3N4OS/c18-17(19,20)11-1-2-13-12(7-11)21-15(26-13)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)
• InChIKey: FQPLLSBFPVKNAH-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 49.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.41
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[5-(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-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (CID 137211104) is (Z)-N-[5-(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-[5-(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-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is FC(F)(F)c1ccc2sc(/N=C3/CC4(CN5CCC4CC5)ON3)nc2c1.

What is the InChIKey of (Z)-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?

The InChIKey is FQPLLSBFPVKNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4OS/c18-17(19,20)11-1-2-13-12(7-11)21-15(26-13)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-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?

(Z)-N-[5-(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-[5-(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 137211104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).