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

C15H9FN2OS — CID 175013950

IUPAC2-(4-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile
SMILESCOc1cc(F)c2cnsc2c1-c1ccccc1C#N
InChIInChI=1S/C15H9FN2OS/c1-19-13-6-12(16)11-8-18-20-15(11)14(13)10-5-3-2-4-9(10)7-17/h2-6,8H,1H3
InChIKeyNOKUKXOEKIFOFH-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.98
Rot. Bonds2

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

2-(4-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile (PubChem CID 175013950) has the molecular formula C15H9FN2OS and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-(4-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile.

Molecular Properties

Compound Name2-(4-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile
PubChem CID175013950
Molecular FormulaC15H9FN2OS
Molecular Weight284.32 g/mol
Exact Mass284.04
IUPAC Name2-(4-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile
SMILESCOc1cc(F)c2cnsc2c1-c1ccccc1C#N
InChIInChI=1S/C15H9FN2OS/c1-19-13-6-12(16)11-8-18-20-15(11)14(13)10-5-3-2-4-9(10)7-17/h2-6,8H,1H3
InChIKeyNOKUKXOEKIFOFH-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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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile?
The IUPAC name of 2-(4-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile (CID 175013950) is 2-(4-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile.
What is the SMILES notation for 2-(4-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile?
The canonical SMILES for 2-(4-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile is COc1cc(F)c2cnsc2c1-c1ccccc1C#N.
What is the InChIKey of 2-(4-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile?
The InChIKey is NOKUKXOEKIFOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2OS/c1-19-13-6-12(16)11-8-18-20-15(11)14(13)10-5-3-2-4-9(10)7-17/h2-6,8H,1H3.
What are the key properties of 2-(4-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile?
2-(4-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 2-(4-fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile is sourced from PubChem (CID 175013950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).