2-[[2-(4-fluorophenyl)-1,3-benzothiazol-6-yl]methylimino]propanedinitrile

C17H9FN4S — CID 167648771

IUPAC2-[[2-(4-fluorophenyl)-1,3-benzothiazol-6-yl]methylimino]propanedinitrile
SMILESN#CC(C#N)=NCc1ccc2nc(-c3ccc(F)cc3)sc2c1
InChIInChI=1S/C17H9FN4S/c18-13-4-2-12(3-5-13)17-22-15-6-1-11(7-16(15)23-17)10-21-14(8-19)9-20/h1-7H,10H2
InChIKeyQGOYUBTXLOXJRS-UHFFFAOYSA-N
MW320.35 g/mol
LogP4.09
Rot. Bonds3

About 2-[[2-(4-fluorophenyl)-1,3-benzothiazol-6-yl]methylimino]propanedinitrile

2-[[2-(4-fluorophenyl)-1,3-benzothiazol-6-yl]methylimino]propanedinitrile (PubChem CID 167648771) has the molecular formula C17H9FN4S and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-1,3-benzothiazol-6-yl]methylimino]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-1,3-benzothiazol-6-yl]methylimino]propanedinitrile
PubChem CID167648771
Molecular FormulaC17H9FN4S
Molecular Weight320.35 g/mol
Exact Mass320.05
IUPAC Name2-[[2-(4-fluorophenyl)-1,3-benzothiazol-6-yl]methylimino]propanedinitrile
SMILESN#CC(C#N)=NCc1ccc2nc(-c3ccc(F)cc3)sc2c1
InChIInChI=1S/C17H9FN4S/c18-13-4-2-12(3-5-13)17-22-15-6-1-11(7-16(15)23-17)10-21-14(8-19)9-20/h1-7H,10H2
InChIKeyQGOYUBTXLOXJRS-UHFFFAOYSA-N
XLogP4.09
TPSA72.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
2-(4-fluorophenyl)-1,3-benzothiazol-6-ol
CID 16734166
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
2-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 50849830
2-[4-[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]phenyl]-6-methyl-1,3-benzothiazole
CID 166850337
2-[(2-oxo-3H-1,3-benzothiazol-6-yl)methylimino]propanedinitrile
CID 167690608
6-fluoro-2-(4-nitrophenyl)-1,3-benzothiazole
CID 10588362
3-[4-(6-fluoro-1,3-benzothiazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345702
2-(1,3-benzothiazol-5-ylmethylimino)propanedinitrile
CID 167561437
N-[6-[(dicyanomethylideneamino)methyl]-1,3-benzothiazol-2-yl]-3-hydroxypyridine-2-carboxamide
CID 167710165
6-(bromomethyl)-2-(4-iodophenyl)-1,3-benzothiazole
CID 95930199
4-(6-fluoro-1,3-benzothiazol-2-yl)benzohydrazide
CID 50850273

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-1,3-benzothiazol-6-yl]methylimino]propanedinitrile?
The IUPAC name of 2-[[2-(4-fluorophenyl)-1,3-benzothiazol-6-yl]methylimino]propanedinitrile (CID 167648771) is 2-[[2-(4-fluorophenyl)-1,3-benzothiazol-6-yl]methylimino]propanedinitrile.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-1,3-benzothiazol-6-yl]methylimino]propanedinitrile?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-1,3-benzothiazol-6-yl]methylimino]propanedinitrile is N#CC(C#N)=NCc1ccc2nc(-c3ccc(F)cc3)sc2c1.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-1,3-benzothiazol-6-yl]methylimino]propanedinitrile?
The InChIKey is QGOYUBTXLOXJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9FN4S/c18-13-4-2-12(3-5-13)17-22-15-6-1-11(7-16(15)23-17)10-21-14(8-19)9-20/h1-7H,10H2.
What are the key properties of 2-[[2-(4-fluorophenyl)-1,3-benzothiazol-6-yl]methylimino]propanedinitrile?
2-[[2-(4-fluorophenyl)-1,3-benzothiazol-6-yl]methylimino]propanedinitrile has a molecular weight of 320.35 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-1,3-benzothiazol-6-yl]methylimino]propanedinitrile is sourced from PubChem (CID 167648771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).