4-(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)benzonitrile

C14H7FN2OS — CID 53363920

IUPAC4-(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)benzonitrile
SMILESN#Cc1ccc(-n2sc3cc(F)ccc3c2=O)cc1
InChIInChI=1S/C14H7FN2OS/c15-10-3-6-12-13(7-10)19-17(14(12)18)11-4-1-9(8-16)2-5-11/h1-7H
InChIKeyKHQNOPMBOXXRNW-UHFFFAOYSA-N
MW270.29 g/mol
LogP3.06
Rot. Bonds1

About 4-(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)benzonitrile

4-(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)benzonitrile (PubChem CID 53363920) has the molecular formula C14H7FN2OS and a molecular weight of 270.29 g/mol. Its IUPAC name is 4-(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)benzonitrile
PubChem CID53363920
Molecular FormulaC14H7FN2OS
Molecular Weight270.29 g/mol
Exact Mass270.03
IUPAC Name4-(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)benzonitrile
SMILESN#Cc1ccc(-n2sc3cc(F)ccc3c2=O)cc1
InChIInChI=1S/C14H7FN2OS/c15-10-3-6-12-13(7-10)19-17(14(12)18)11-4-1-9(8-16)2-5-11/h1-7H
InChIKeyKHQNOPMBOXXRNW-UHFFFAOYSA-N
XLogP3.06
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)benzonitrile?
The IUPAC name of 4-(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)benzonitrile (CID 53363920) is 4-(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)benzonitrile.
What is the SMILES notation for 4-(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)benzonitrile?
The canonical SMILES for 4-(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)benzonitrile is N#Cc1ccc(-n2sc3cc(F)ccc3c2=O)cc1.
What is the InChIKey of 4-(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)benzonitrile?
The InChIKey is KHQNOPMBOXXRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7FN2OS/c15-10-3-6-12-13(7-10)19-17(14(12)18)11-4-1-9(8-16)2-5-11/h1-7H.
What are the key properties of 4-(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)benzonitrile?
4-(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)benzonitrile has a molecular weight of 270.29 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)benzonitrile is sourced from PubChem (CID 53363920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).