2-[1-(azetidin-3-yl)ethyl]-6-fluoro-1,3-benzothiazole

C12H13FN2S — CID 116682411

IUPAC2-[1-(azetidin-3-yl)ethyl]-6-fluoro-1,3-benzothiazole
SMILESCC(c1nc2ccc(F)cc2s1)C1CNC1
InChIInChI=1S/C12H13FN2S/c1-7(8-5-14-6-8)12-15-10-3-2-9(13)4-11(10)16-12/h2-4,7-8,14H,5-6H2,1H3
InChIKeyARKKHKJZCPVKFP-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.76
Rot. Bonds2

About 2-[1-(azetidin-3-yl)ethyl]-6-fluoro-1,3-benzothiazole

2-[1-(azetidin-3-yl)ethyl]-6-fluoro-1,3-benzothiazole (PubChem CID 116682411) has the molecular formula C12H13FN2S and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[1-(azetidin-3-yl)ethyl]-6-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(azetidin-3-yl)ethyl]-6-fluoro-1,3-benzothiazole
PubChem CID116682411
Molecular FormulaC12H13FN2S
Molecular Weight236.31 g/mol
Exact Mass236.08
IUPAC Name2-[1-(azetidin-3-yl)ethyl]-6-fluoro-1,3-benzothiazole
SMILESCC(c1nc2ccc(F)cc2s1)C1CNC1
InChIInChI=1S/C12H13FN2S/c1-7(8-5-14-6-8)12-15-10-3-2-9(13)4-11(10)16-12/h2-4,7-8,14H,5-6H2,1H3
InChIKeyARKKHKJZCPVKFP-UHFFFAOYSA-N
XLogP2.76
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(azetidin-3-yl)ethyl]-6-fluoro-1,3-benzothiazole?
The IUPAC name of 2-[1-(azetidin-3-yl)ethyl]-6-fluoro-1,3-benzothiazole (CID 116682411) is 2-[1-(azetidin-3-yl)ethyl]-6-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(azetidin-3-yl)ethyl]-6-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-[1-(azetidin-3-yl)ethyl]-6-fluoro-1,3-benzothiazole is CC(c1nc2ccc(F)cc2s1)C1CNC1.
What is the InChIKey of 2-[1-(azetidin-3-yl)ethyl]-6-fluoro-1,3-benzothiazole?
The InChIKey is ARKKHKJZCPVKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2S/c1-7(8-5-14-6-8)12-15-10-3-2-9(13)4-11(10)16-12/h2-4,7-8,14H,5-6H2,1H3.
What are the key properties of 2-[1-(azetidin-3-yl)ethyl]-6-fluoro-1,3-benzothiazole?
2-[1-(azetidin-3-yl)ethyl]-6-fluoro-1,3-benzothiazole has a molecular weight of 236.31 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azetidin-3-yl)ethyl]-6-fluoro-1,3-benzothiazole is sourced from PubChem (CID 116682411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).