2-[3-[(2,2-difluorocyclopropyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]benzonitrile

C18H12F2N2OS — CID 54579351

IUPAC2-[3-[(2,2-difluorocyclopropyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc2c(c1)sc(=O)n2CC1CC1(F)F
InChIInChI=1S/C18H12F2N2OS/c19-18(20)8-13(18)10-22-15-6-5-11(7-16(15)24-17(22)23)14-4-2-1-3-12(14)9-21/h1-7,13H,8,10H2
InChIKeyARRKFKJRNYLILI-UHFFFAOYSA-N
MW342.37 g/mol
LogP4.26
Rot. Bonds3

About 2-[3-[(2,2-difluorocyclopropyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]benzonitrile

2-[3-[(2,2-difluorocyclopropyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]benzonitrile (PubChem CID 54579351) has the molecular formula C18H12F2N2OS and a molecular weight of 342.37 g/mol. Its IUPAC name is 2-[3-[(2,2-difluorocyclopropyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-[(2,2-difluorocyclopropyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]benzonitrile
PubChem CID54579351
Molecular FormulaC18H12F2N2OS
Molecular Weight342.37 g/mol
Exact Mass342.06
IUPAC Name2-[3-[(2,2-difluorocyclopropyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc2c(c1)sc(=O)n2CC1CC1(F)F
InChIInChI=1S/C18H12F2N2OS/c19-18(20)8-13(18)10-22-15-6-5-11(7-16(15)24-17(22)23)14-4-2-1-3-12(14)9-21/h1-7,13H,8,10H2
InChIKeyARRKFKJRNYLILI-UHFFFAOYSA-N
XLogP4.26
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,2-difluorocyclopropyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]benzonitrile?
The IUPAC name of 2-[3-[(2,2-difluorocyclopropyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]benzonitrile (CID 54579351) is 2-[3-[(2,2-difluorocyclopropyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]benzonitrile.
What is the SMILES notation for 2-[3-[(2,2-difluorocyclopropyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]benzonitrile?
The canonical SMILES for 2-[3-[(2,2-difluorocyclopropyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]benzonitrile is N#Cc1ccccc1-c1ccc2c(c1)sc(=O)n2CC1CC1(F)F.
What is the InChIKey of 2-[3-[(2,2-difluorocyclopropyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]benzonitrile?
The InChIKey is ARRKFKJRNYLILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2OS/c19-18(20)8-13(18)10-22-15-6-5-11(7-16(15)24-17(22)23)14-4-2-1-3-12(14)9-21/h1-7,13H,8,10H2.
What are the key properties of 2-[3-[(2,2-difluorocyclopropyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]benzonitrile?
2-[3-[(2,2-difluorocyclopropyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]benzonitrile has a molecular weight of 342.37 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,2-difluorocyclopropyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]benzonitrile is sourced from PubChem (CID 54579351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).