2-[1,3-benzothiazol-5-yl(hydroxy)methylidene]propanedinitrile

C11H5N3OS — CID 121276903

IUPAC2-[1,3-benzothiazol-5-yl(hydroxy)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(O)c1ccc2scnc2c1
InChIInChI=1S/C11H5N3OS/c12-4-8(5-13)11(15)7-1-2-10-9(3-7)14-6-16-10/h1-3,6,15H
InChIKeyWLUXKRBIYOYTCI-UHFFFAOYSA-N
MW227.25 g/mol
LogP2.61
Rot. Bonds1

About 2-[1,3-benzothiazol-5-yl(hydroxy)methylidene]propanedinitrile

2-[1,3-benzothiazol-5-yl(hydroxy)methylidene]propanedinitrile (PubChem CID 121276903) has the molecular formula C11H5N3OS and a molecular weight of 227.25 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-5-yl(hydroxy)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1,3-benzothiazol-5-yl(hydroxy)methylidene]propanedinitrile
PubChem CID121276903
Molecular FormulaC11H5N3OS
Molecular Weight227.25 g/mol
Exact Mass227.02
IUPAC Name2-[1,3-benzothiazol-5-yl(hydroxy)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(O)c1ccc2scnc2c1
InChIInChI=1S/C11H5N3OS/c12-4-8(5-13)11(15)7-1-2-10-9(3-7)14-6-16-10/h1-3,6,15H
InChIKeyWLUXKRBIYOYTCI-UHFFFAOYSA-N
XLogP2.61
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-5-yl(hydroxy)methylidene]propanedinitrile?
The IUPAC name of 2-[1,3-benzothiazol-5-yl(hydroxy)methylidene]propanedinitrile (CID 121276903) is 2-[1,3-benzothiazol-5-yl(hydroxy)methylidene]propanedinitrile.
What is the SMILES notation for 2-[1,3-benzothiazol-5-yl(hydroxy)methylidene]propanedinitrile?
The canonical SMILES for 2-[1,3-benzothiazol-5-yl(hydroxy)methylidene]propanedinitrile is N#CC(C#N)=C(O)c1ccc2scnc2c1.
What is the InChIKey of 2-[1,3-benzothiazol-5-yl(hydroxy)methylidene]propanedinitrile?
The InChIKey is WLUXKRBIYOYTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N3OS/c12-4-8(5-13)11(15)7-1-2-10-9(3-7)14-6-16-10/h1-3,6,15H.
What are the key properties of 2-[1,3-benzothiazol-5-yl(hydroxy)methylidene]propanedinitrile?
2-[1,3-benzothiazol-5-yl(hydroxy)methylidene]propanedinitrile has a molecular weight of 227.25 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-5-yl(hydroxy)methylidene]propanedinitrile is sourced from PubChem (CID 121276903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).