4-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-thiazole

C13H13BrN2S — CID 79459846

IUPAC4-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-thiazole
SMILESBrc1cccc(C2(Cc3cscn3)CNC2)c1
InChIInChI=1S/C13H13BrN2S/c14-11-3-1-2-10(4-11)13(7-15-8-13)5-12-6-17-9-16-12/h1-4,6,9,15H,5,7-8H2
InChIKeyFABZMTNRFNVBBV-UHFFFAOYSA-N
MW309.23 g/mol
LogP2.99
Rot. Bonds3

About 4-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-thiazole

4-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-thiazole (PubChem CID 79459846) has the molecular formula C13H13BrN2S and a molecular weight of 309.23 g/mol. Its IUPAC name is 4-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-thiazole
PubChem CID79459846
Molecular FormulaC13H13BrN2S
Molecular Weight309.23 g/mol
Exact Mass308.00
IUPAC Name4-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-thiazole
SMILESBrc1cccc(C2(Cc3cscn3)CNC2)c1
InChIInChI=1S/C13H13BrN2S/c14-11-3-1-2-10(4-11)13(7-15-8-13)5-12-6-17-9-16-12/h1-4,6,9,15H,5,7-8H2
InChIKeyFABZMTNRFNVBBV-UHFFFAOYSA-N
XLogP2.99
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-thiazole (CID 79459846) is 4-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-thiazole is Brc1cccc(C2(Cc3cscn3)CNC2)c1.
What is the InChIKey of 4-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-thiazole?
The InChIKey is FABZMTNRFNVBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2S/c14-11-3-1-2-10(4-11)13(7-15-8-13)5-12-6-17-9-16-12/h1-4,6,9,15H,5,7-8H2.
What are the key properties of 4-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-thiazole?
4-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-thiazole has a molecular weight of 309.23 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 79459846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).