4-(5-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile

C15H9FN2OS — CID 131985793

IUPAC4-(5-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile
SMILESCOc1c(F)cc2cnsc2c1-c1ccc(C#N)cc1
InChIInChI=1S/C15H9FN2OS/c1-19-14-12(16)6-11-8-18-20-15(11)13(14)10-4-2-9(7-17)3-5-10/h2-6,8H,1H3
InChIKeyRBJKIIFTEZPTJK-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.98
Rot. Bonds2

About 4-(5-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile

4-(5-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile (PubChem CID 131985793) has the molecular formula C15H9FN2OS and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-(5-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile
PubChem CID131985793
Molecular FormulaC15H9FN2OS
Molecular Weight284.32 g/mol
Exact Mass284.04
IUPAC Name4-(5-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile
SMILESCOc1c(F)cc2cnsc2c1-c1ccc(C#N)cc1
InChIInChI=1S/C15H9FN2OS/c1-19-14-12(16)6-11-8-18-20-15(11)13(14)10-4-2-9(7-17)3-5-10/h2-6,8H,1H3
InChIKeyRBJKIIFTEZPTJK-UHFFFAOYSA-N
XLogP3.98
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Fluoro-6-methoxy-1,2-benzothiazole
CID 130064220
4-(4-Fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile
CID 131985790
6-Methoxy-7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazole
CID 131985815
2-Fluoro-4-(6-methoxy-1,2-benzothiazol-7-yl)benzonitrile
CID 131985823
7-(4-Fluoronaphthalen-1-yl)-6-methoxy-1,2-benzothiazole
CID 131985834
6-Methoxy-7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole
CID 131985849
O-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
CID 142739244
O-[[7-(4-fluoronaphthalen-1-yl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
CID 142739259
O-[[7-(4-cyano-3-fluorophenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
CID 142739260
O-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
CID 142739270
O-[[7-(4-cyanophenyl)-4-fluoro-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
CID 142739277
O-[[7-(4-cyanophenyl)-5-fluoro-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
CID 142739283

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile?
The IUPAC name of 4-(5-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile (CID 131985793) is 4-(5-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile.
What is the SMILES notation for 4-(5-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile?
The canonical SMILES for 4-(5-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile is COc1c(F)cc2cnsc2c1-c1ccc(C#N)cc1.
What is the InChIKey of 4-(5-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile?
The InChIKey is RBJKIIFTEZPTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2OS/c1-19-14-12(16)6-11-8-18-20-15(11)13(14)10-4-2-9(7-17)3-5-10/h2-6,8H,1H3.
What are the key properties of 4-(5-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile?
4-(5-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile has a molecular weight of 284.32 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile is sourced from PubChem (CID 131985793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).