2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane

C11H11BrN2S — CID 145202085

IUPAC2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane
SMILESCC.N#CCc1nc2cc(Br)ccc2s1
InChIInChI=1S/C9H5BrN2S.C2H6/c10-6-1-2-8-7(5-6)12-9(13-8)3-4-11;1-2/h1-2,5H,3H2;1-2H3
InChIKeyYPTUQYLYAQRXCE-UHFFFAOYSA-N
MW283.19 g/mol
LogP4.15
Rot. Bonds1

About 2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane

2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane (PubChem CID 145202085) has the molecular formula C11H11BrN2S and a molecular weight of 283.19 g/mol. Its IUPAC name is 2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane.

Molecular Properties

Compound Name2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane
PubChem CID145202085
Molecular FormulaC11H11BrN2S
Molecular Weight283.19 g/mol
Exact Mass281.98
IUPAC Name2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane
SMILESCC.N#CCc1nc2cc(Br)ccc2s1
InChIInChI=1S/C9H5BrN2S.C2H6/c10-6-1-2-8-7(5-6)12-9(13-8)3-4-11;1-2/h1-2,5H,3H2;1-2H3
InChIKeyYPTUQYLYAQRXCE-UHFFFAOYSA-N
XLogP4.15
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane?
The IUPAC name of 2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane (CID 145202085) is 2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane.
What is the SMILES notation for 2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane?
The canonical SMILES for 2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane is CC.N#CCc1nc2cc(Br)ccc2s1.
What is the InChIKey of 2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane?
The InChIKey is YPTUQYLYAQRXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2S.C2H6/c10-6-1-2-8-7(5-6)12-9(13-8)3-4-11;1-2/h1-2,5H,3H2;1-2H3.
What are the key properties of 2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane?
2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane has a molecular weight of 283.19 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane is sourced from PubChem (CID 145202085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).