2-(1,3-benzothiazol-4-yloxy)propanedinitrile

C10H5N3OS — CID 119083899

IUPAC2-(1,3-benzothiazol-4-yloxy)propanedinitrile
SMILESN#CC(C#N)Oc1cccc2scnc12
InChIInChI=1S/C10H5N3OS/c11-4-7(5-12)14-8-2-1-3-9-10(8)13-6-15-9/h1-3,6-7H
InChIKeyCZWFUKJFJUIZNZ-UHFFFAOYSA-N
MW215.24 g/mol
LogP2.09
Rot. Bonds2

About 2-(1,3-benzothiazol-4-yloxy)propanedinitrile

2-(1,3-benzothiazol-4-yloxy)propanedinitrile (PubChem CID 119083899) has the molecular formula C10H5N3OS and a molecular weight of 215.24 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-4-yloxy)propanedinitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-4-yloxy)propanedinitrile
PubChem CID119083899
Molecular FormulaC10H5N3OS
Molecular Weight215.24 g/mol
Exact Mass215.02
IUPAC Name2-(1,3-benzothiazol-4-yloxy)propanedinitrile
SMILESN#CC(C#N)Oc1cccc2scnc12
InChIInChI=1S/C10H5N3OS/c11-4-7(5-12)14-8-2-1-3-9-10(8)13-6-15-9/h1-3,6-7H
InChIKeyCZWFUKJFJUIZNZ-UHFFFAOYSA-N
XLogP2.09
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-4-yloxy)propanoic acid
CID 82190108
4-hexoxy-1,3-benzothiazole
CID 54068927
3-(1,3-benzothiazol-4-yloxymethyl)aniline
CID 52949173
4-(2-methylazetidin-3-yl)oxy-1,3-benzothiazole
CID 134430197
4-[(2R,3R)-2-methylazetidin-3-yl]oxy-1,3-benzothiazole
CID 134430214
1,3-benzothiazol-4-ylmethanol
CID 84652179
methanedithione;4-methoxy-1,3-benzothiazole;1-(4-methoxy-1,3-benzothiazol-7-yl)ethanone
CID 159966886
4-(2,4-dimethyl-1H-pyrrol-3-yl)-1,3-benzothiazole
CID 165066402
4-quinolin-2-yl-1,3-benzothiazole
CID 54266473
1-(1,3-benzothiazol-4-yl)-N,N-dimethylmethanamine
CID 173153815
4-[3-(1,3-benzothiazol-4-yl)quinoxalin-2-yl]-1,3-benzothiazole
CID 141412719
5-propan-2-yloxy-1,3-benzothiazol-4-amine
CID 43451523

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-4-yloxy)propanedinitrile?
The IUPAC name of 2-(1,3-benzothiazol-4-yloxy)propanedinitrile (CID 119083899) is 2-(1,3-benzothiazol-4-yloxy)propanedinitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-4-yloxy)propanedinitrile?
The canonical SMILES for 2-(1,3-benzothiazol-4-yloxy)propanedinitrile is N#CC(C#N)Oc1cccc2scnc12.
What is the InChIKey of 2-(1,3-benzothiazol-4-yloxy)propanedinitrile?
The InChIKey is CZWFUKJFJUIZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3OS/c11-4-7(5-12)14-8-2-1-3-9-10(8)13-6-15-9/h1-3,6-7H.
What are the key properties of 2-(1,3-benzothiazol-4-yloxy)propanedinitrile?
2-(1,3-benzothiazol-4-yloxy)propanedinitrile has a molecular weight of 215.24 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-4-yloxy)propanedinitrile is sourced from PubChem (CID 119083899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).