tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate

C11H15BrN2O2S — CID 118076258

IUPACtert-butyl 3-(4-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nc(Br)cs2)C1
InChIInChI=1S/C11H15BrN2O2S/c1-11(2,3)16-10(15)14-4-7(5-14)9-13-8(12)6-17-9/h6-7H,4-5H2,1-3H3
InChIKeyIRJXBLCIAHMCRK-UHFFFAOYSA-N
MW319.22 g/mol
LogP3.24
Rot. Bonds1

About tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate

tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate (PubChem CID 118076258) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate
PubChem CID118076258
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Nametert-butyl 3-(4-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nc(Br)cs2)C1
InChIInChI=1S/C11H15BrN2O2S/c1-11(2,3)16-10(15)14-4-7(5-14)9-13-8(12)6-17-9/h6-7H,4-5H2,1-3H3
InChIKeyIRJXBLCIAHMCRK-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate (CID 118076258) is tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2nc(Br)cs2)C1.
What is the InChIKey of tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate?
The InChIKey is IRJXBLCIAHMCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c1-11(2,3)16-10(15)14-4-7(5-14)9-13-8(12)6-17-9/h6-7H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate?
tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate has a molecular weight of 319.22 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate is sourced from PubChem (CID 118076258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).