tert-butyl 2-(5-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate

C11H15BrN2O2S — CID 175877765

IUPACtert-butyl 2-(5-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1c1ncc(Br)s1
InChIInChI=1S/C11H15BrN2O2S/c1-11(2,3)16-10(15)14-5-4-7(14)9-13-6-8(12)17-9/h6-7H,4-5H2,1-3H3
InChIKeyJLXJGJIIBQABQA-UHFFFAOYSA-N
MW319.22 g/mol
LogP3.59
Rot. Bonds1

About tert-butyl 2-(5-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate

tert-butyl 2-(5-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate (PubChem CID 175877765) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate
PubChem CID175877765
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Nametert-butyl 2-(5-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1c1ncc(Br)s1
InChIInChI=1S/C11H15BrN2O2S/c1-11(2,3)16-10(15)14-5-4-7(14)9-13-6-8(12)17-9/h6-7H,4-5H2,1-3H3
InChIKeyJLXJGJIIBQABQA-UHFFFAOYSA-N
XLogP3.59
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(1,3-thiazol-5-yl)azetidine-1-carboxylate
CID 174554546
tert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58427078
tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate
CID 162700486
tert-butyl 4-[(5-bromo-1,3-thiazol-2-yl)oxy]piperidine-1-carboxylate
CID 90288728
2-O-[2-(5-bromo-1,3-thiazol-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 58426962
tert-butyl 2-(3-chloropyrazin-2-yl)azetidine-1-carboxylate
CID 174701706
tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate
CID 58310114
tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
CID 86706780
tert-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate
CID 139893826
tert-butyl 2-[5-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 138469664
tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate
CID 170323359
tert-butyl (2S)-2-[5-(bromomethyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
CID 53468363

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate (CID 175877765) is tert-butyl 2-(5-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC1c1ncc(Br)s1.
What is the InChIKey of tert-butyl 2-(5-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate?
The InChIKey is JLXJGJIIBQABQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c1-11(2,3)16-10(15)14-5-4-7(14)9-13-6-8(12)17-9/h6-7H,4-5H2,1-3H3.
What are the key properties of tert-butyl 2-(5-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate?
tert-butyl 2-(5-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate has a molecular weight of 319.22 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate is sourced from PubChem (CID 175877765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).