2-[[4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]methylidene]propanedinitrile

C17H9N3OS — CID 122435518

IUPAC2-[[4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIInChI=1S/C17H9N3OS/c18-9-12(10-19)7-11-1-3-13(4-2-11)17-20-15-6-5-14(21)8-16(15)22-17/h1-8,21H
InChIKeyYOASUEZDQQSLAD-UHFFFAOYSA-N
MW303.35 g/mol
LogP4.10
Rot. Bonds2

About 2-[[4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]methylidene]propanedinitrile

2-[[4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]methylidene]propanedinitrile (PubChem CID 122435518) has the molecular formula C17H9N3OS and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-[[4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]methylidene]propanedinitrile
PubChem CID122435518
Molecular FormulaC17H9N3OS
Molecular Weight303.35 g/mol
Exact Mass303.05
IUPAC Name2-[[4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIInChI=1S/C17H9N3OS/c18-9-12(10-19)7-11-1-3-13(4-2-11)17-20-15-6-5-14(21)8-16(15)22-17/h1-8,21H
InChIKeyYOASUEZDQQSLAD-UHFFFAOYSA-N
XLogP4.10
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', '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-[[4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]methylidene]propanedinitrile (CID 122435518) is 2-[[4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(-c2nc3ccc(O)cc3s2)cc1.
What is the InChIKey of 2-[[4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]methylidene]propanedinitrile?
The InChIKey is YOASUEZDQQSLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N3OS/c18-9-12(10-19)7-11-1-3-13(4-2-11)17-20-15-6-5-14(21)8-16(15)22-17/h1-8,21H.
What are the key properties of 2-[[4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]methylidene]propanedinitrile?
2-[[4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]methylidene]propanedinitrile has a molecular weight of 303.35 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 122435518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).