4-(2,2-dimethylpropoxy)-1,3-benzothiazole-2-carbonitrile

C13H14N2OS — CID 11390945

IUPAC4-(2,2-dimethylpropoxy)-1,3-benzothiazole-2-carbonitrile
SMILESCC(C)(C)COc1cccc2sc(C#N)nc12
InChIInChI=1S/C13H14N2OS/c1-13(2,3)8-16-9-5-4-6-10-12(9)15-11(7-14)17-10/h4-6H,8H2,1-3H3
InChIKeyRDSZSYCGTJLVHW-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.59
Rot. Bonds2

About 4-(2,2-dimethylpropoxy)-1,3-benzothiazole-2-carbonitrile

4-(2,2-dimethylpropoxy)-1,3-benzothiazole-2-carbonitrile (PubChem CID 11390945) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-(2,2-dimethylpropoxy)-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name4-(2,2-dimethylpropoxy)-1,3-benzothiazole-2-carbonitrile
PubChem CID11390945
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name4-(2,2-dimethylpropoxy)-1,3-benzothiazole-2-carbonitrile
SMILESCC(C)(C)COc1cccc2sc(C#N)nc12
InChIInChI=1S/C13H14N2OS/c1-13(2,3)8-16-9-5-4-6-10-12(9)15-11(7-14)17-10/h4-6H,8H2,1-3H3
InChIKeyRDSZSYCGTJLVHW-UHFFFAOYSA-N
XLogP3.59
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropoxy)-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 4-(2,2-dimethylpropoxy)-1,3-benzothiazole-2-carbonitrile (CID 11390945) is 4-(2,2-dimethylpropoxy)-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 4-(2,2-dimethylpropoxy)-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 4-(2,2-dimethylpropoxy)-1,3-benzothiazole-2-carbonitrile is CC(C)(C)COc1cccc2sc(C#N)nc12.
What is the InChIKey of 4-(2,2-dimethylpropoxy)-1,3-benzothiazole-2-carbonitrile?
The InChIKey is RDSZSYCGTJLVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-13(2,3)8-16-9-5-4-6-10-12(9)15-11(7-14)17-10/h4-6H,8H2,1-3H3.
What are the key properties of 4-(2,2-dimethylpropoxy)-1,3-benzothiazole-2-carbonitrile?
4-(2,2-dimethylpropoxy)-1,3-benzothiazole-2-carbonitrile has a molecular weight of 246.33 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropoxy)-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 11390945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).