2-(6-chloro-5,7-difluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]

C16H16ClF2N3OS — CID 151110544

IUPAC2-(6-chloro-5,7-difluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]
SMILESFc1cc2nc(N3CCC4(CN5CCC4CC5)O3)sc2c(F)c1Cl
InChIInChI=1S/C16H16ClF2N3OS/c17-12-10(18)7-11-14(13(12)19)24-15(20-11)22-6-3-16(23-22)8-21-4-1-9(16)2-5-21/h7,9H,1-6,8H2
InChIKeyMQALJCAMFQFBQA-UHFFFAOYSA-N
MW371.84 g/mol
LogP3.83
Rot. Bonds1

About 2-(6-chloro-5,7-difluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]

2-(6-chloro-5,7-difluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane] (PubChem CID 151110544) has the molecular formula C16H16ClF2N3OS and a molecular weight of 371.84 g/mol. Its IUPAC name is 2-(6-chloro-5,7-difluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane].

Molecular Properties

Compound Name2-(6-chloro-5,7-difluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]
PubChem CID151110544
Molecular FormulaC16H16ClF2N3OS
Molecular Weight371.84 g/mol
Exact Mass371.07
IUPAC Name2-(6-chloro-5,7-difluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]
SMILESFc1cc2nc(N3CCC4(CN5CCC4CC5)O3)sc2c(F)c1Cl
InChIInChI=1S/C16H16ClF2N3OS/c17-12-10(18)7-11-14(13(12)19)24-15(20-11)22-6-3-16(23-22)8-21-4-1-9(16)2-5-21/h7,9H,1-6,8H2
InChIKeyMQALJCAMFQFBQA-UHFFFAOYSA-N
XLogP3.83
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(6-chloro-5,7-difluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-5,7-difluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]?
The IUPAC name of 2-(6-chloro-5,7-difluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane] (CID 151110544) is 2-(6-chloro-5,7-difluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane].
What is the SMILES notation for 2-(6-chloro-5,7-difluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]?
The canonical SMILES for 2-(6-chloro-5,7-difluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane] is Fc1cc2nc(N3CCC4(CN5CCC4CC5)O3)sc2c(F)c1Cl.
What is the InChIKey of 2-(6-chloro-5,7-difluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]?
The InChIKey is MQALJCAMFQFBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2N3OS/c17-12-10(18)7-11-14(13(12)19)24-15(20-11)22-6-3-16(23-22)8-21-4-1-9(16)2-5-21/h7,9H,1-6,8H2.
What are the key properties of 2-(6-chloro-5,7-difluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]?
2-(6-chloro-5,7-difluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane] has a molecular weight of 371.84 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5,7-difluoro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane] is sourced from PubChem (CID 151110544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).