2-[(2-oxo-3H-1,3-benzothiazol-6-yl)methylimino]propanedinitrile

C11H6N4OS — CID 167690608

IUPAC2-[(2-oxo-3H-1,3-benzothiazol-6-yl)methylimino]propanedinitrile
SMILESN#CC(C#N)=NCc1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C11H6N4OS/c12-4-8(5-13)14-6-7-1-2-9-10(3-7)17-11(16)15-9/h1-3H,6H2,(H,15,16)
InChIKeyWWQPUYHJXIWTRX-UHFFFAOYSA-N
MW242.26 g/mol
LogP1.58
Rot. Bonds2

About 2-[(2-oxo-3H-1,3-benzothiazol-6-yl)methylimino]propanedinitrile

2-[(2-oxo-3H-1,3-benzothiazol-6-yl)methylimino]propanedinitrile (PubChem CID 167690608) has the molecular formula C11H6N4OS and a molecular weight of 242.26 g/mol. Its IUPAC name is 2-[(2-oxo-3H-1,3-benzothiazol-6-yl)methylimino]propanedinitrile.

Molecular Properties

Compound Name2-[(2-oxo-3H-1,3-benzothiazol-6-yl)methylimino]propanedinitrile
PubChem CID167690608
Molecular FormulaC11H6N4OS
Molecular Weight242.26 g/mol
Exact Mass242.03
IUPAC Name2-[(2-oxo-3H-1,3-benzothiazol-6-yl)methylimino]propanedinitrile
SMILESN#CC(C#N)=NCc1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C11H6N4OS/c12-4-8(5-13)14-6-7-1-2-9-10(3-7)17-11(16)15-9/h1-3H,6H2,(H,15,16)
InChIKeyWWQPUYHJXIWTRX-UHFFFAOYSA-N
XLogP1.58
TPSA92.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-3H-1,3-benzothiazol-6-yl)methylimino]propanedinitrile?
The IUPAC name of 2-[(2-oxo-3H-1,3-benzothiazol-6-yl)methylimino]propanedinitrile (CID 167690608) is 2-[(2-oxo-3H-1,3-benzothiazol-6-yl)methylimino]propanedinitrile.
What is the SMILES notation for 2-[(2-oxo-3H-1,3-benzothiazol-6-yl)methylimino]propanedinitrile?
The canonical SMILES for 2-[(2-oxo-3H-1,3-benzothiazol-6-yl)methylimino]propanedinitrile is N#CC(C#N)=NCc1ccc2[nH]c(=O)sc2c1.
What is the InChIKey of 2-[(2-oxo-3H-1,3-benzothiazol-6-yl)methylimino]propanedinitrile?
The InChIKey is WWQPUYHJXIWTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4OS/c12-4-8(5-13)14-6-7-1-2-9-10(3-7)17-11(16)15-9/h1-3H,6H2,(H,15,16).
What are the key properties of 2-[(2-oxo-3H-1,3-benzothiazol-6-yl)methylimino]propanedinitrile?
2-[(2-oxo-3H-1,3-benzothiazol-6-yl)methylimino]propanedinitrile has a molecular weight of 242.26 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-3H-1,3-benzothiazol-6-yl)methylimino]propanedinitrile is sourced from PubChem (CID 167690608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).