2-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile

C11H9FN2S — CID 45077256

IUPAC2-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1nc2cc(F)ccc2s1
InChIInChI=1S/C11H9FN2S/c1-11(2,6-13)10-14-8-5-7(12)3-4-9(8)15-10/h3-5H,1-2H3
InChIKeyVDDWRZHOLRKPHU-UHFFFAOYSA-N
MW220.27 g/mol
LogP3.24
Rot. Bonds1

About 2-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile

2-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile (PubChem CID 45077256) has the molecular formula C11H9FN2S and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile
PubChem CID45077256
Molecular FormulaC11H9FN2S
Molecular Weight220.27 g/mol
Exact Mass220.05
IUPAC Name2-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1nc2cc(F)ccc2s1
InChIInChI=1S/C11H9FN2S/c1-11(2,6-13)10-14-8-5-7(12)3-4-9(8)15-10/h3-5H,1-2H3
InChIKeyVDDWRZHOLRKPHU-UHFFFAOYSA-N
XLogP3.24
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile (CID 45077256) is 2-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile is CC(C)(C#N)c1nc2cc(F)ccc2s1.
What is the InChIKey of 2-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile?
The InChIKey is VDDWRZHOLRKPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2S/c1-11(2,6-13)10-14-8-5-7(12)3-4-9(8)15-10/h3-5H,1-2H3.
What are the key properties of 2-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile?
2-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile has a molecular weight of 220.27 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile is sourced from PubChem (CID 45077256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).