1-[(2S)-azetidin-2-yl]-2-(4-fluoro-1,3-benzothiazol-2-yl)ethanone;hydrochloride

C12H12ClFN2OS — CID 160899448

IUPAC1-[(2S)-azetidin-2-yl]-2-(4-fluoro-1,3-benzothiazol-2-yl)ethanone;hydrochloride
SMILESCl.O=C(Cc1nc2c(F)cccc2s1)[C@@H]1CCN1
InChIInChI=1S/C12H11FN2OS.ClH/c13-7-2-1-3-10-12(7)15-11(17-10)6-9(16)8-4-5-14-8;/h1-3,8,14H,4-6H2;1H/t8-;/m0./s1
InChIKeyXCMPMJZFOJGWRU-QRPNPIFTSA-N
MW286.76 g/mol
LogP2.33
Rot. Bonds3

About 1-[(2S)-azetidin-2-yl]-2-(4-fluoro-1,3-benzothiazol-2-yl)ethanone;hydrochloride

1-[(2S)-azetidin-2-yl]-2-(4-fluoro-1,3-benzothiazol-2-yl)ethanone;hydrochloride (PubChem CID 160899448) has the molecular formula C12H12ClFN2OS and a molecular weight of 286.76 g/mol. Its IUPAC name is 1-[(2S)-azetidin-2-yl]-2-(4-fluoro-1,3-benzothiazol-2-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(2S)-azetidin-2-yl]-2-(4-fluoro-1,3-benzothiazol-2-yl)ethanone;hydrochloride
PubChem CID160899448
Molecular FormulaC12H12ClFN2OS
Molecular Weight286.76 g/mol
Exact Mass286.03
IUPAC Name1-[(2S)-azetidin-2-yl]-2-(4-fluoro-1,3-benzothiazol-2-yl)ethanone;hydrochloride
SMILESCl.O=C(Cc1nc2c(F)cccc2s1)[C@@H]1CCN1
InChIInChI=1S/C12H11FN2OS.ClH/c13-7-2-1-3-10-12(7)15-11(17-10)6-9(16)8-4-5-14-8;/h1-3,8,14H,4-6H2;1H/t8-;/m0./s1
InChIKeyXCMPMJZFOJGWRU-QRPNPIFTSA-N
XLogP2.33
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-azetidin-2-yl]-2-(4-fluoro-1,3-benzothiazol-2-yl)ethanone;hydrochloride?
The IUPAC name of 1-[(2S)-azetidin-2-yl]-2-(4-fluoro-1,3-benzothiazol-2-yl)ethanone;hydrochloride (CID 160899448) is 1-[(2S)-azetidin-2-yl]-2-(4-fluoro-1,3-benzothiazol-2-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-[(2S)-azetidin-2-yl]-2-(4-fluoro-1,3-benzothiazol-2-yl)ethanone;hydrochloride?
The canonical SMILES for 1-[(2S)-azetidin-2-yl]-2-(4-fluoro-1,3-benzothiazol-2-yl)ethanone;hydrochloride is Cl.O=C(Cc1nc2c(F)cccc2s1)[C@@H]1CCN1.
What is the InChIKey of 1-[(2S)-azetidin-2-yl]-2-(4-fluoro-1,3-benzothiazol-2-yl)ethanone;hydrochloride?
The InChIKey is XCMPMJZFOJGWRU-QRPNPIFTSA-N. The full InChI is InChI=1S/C12H11FN2OS.ClH/c13-7-2-1-3-10-12(7)15-11(17-10)6-9(16)8-4-5-14-8;/h1-3,8,14H,4-6H2;1H/t8-;/m0./s1.
What are the key properties of 1-[(2S)-azetidin-2-yl]-2-(4-fluoro-1,3-benzothiazol-2-yl)ethanone;hydrochloride?
1-[(2S)-azetidin-2-yl]-2-(4-fluoro-1,3-benzothiazol-2-yl)ethanone;hydrochloride has a molecular weight of 286.76 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-azetidin-2-yl]-2-(4-fluoro-1,3-benzothiazol-2-yl)ethanone;hydrochloride is sourced from PubChem (CID 160899448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).