5,6-difluoro-1,3-benzothiazole-2-carbonitrile

C8H2F2N2S — CID 10845540

IUPAC5,6-difluoro-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2cc(F)c(F)cc2s1
InChIInChI=1S/C8H2F2N2S/c9-4-1-6-7(2-5(4)10)13-8(3-11)12-6/h1-2H
InChIKeyZESLDIMTZZJJKU-UHFFFAOYSA-N
MW196.18 g/mol
LogP2.45
Rot. Bonds

About 5,6-difluoro-1,3-benzothiazole-2-carbonitrile

5,6-difluoro-1,3-benzothiazole-2-carbonitrile (PubChem CID 10845540) has the molecular formula C8H2F2N2S and a molecular weight of 196.18 g/mol. Its IUPAC name is 5,6-difluoro-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name5,6-difluoro-1,3-benzothiazole-2-carbonitrile
PubChem CID10845540
Molecular FormulaC8H2F2N2S
Molecular Weight196.18 g/mol
Exact Mass195.99
IUPAC Name5,6-difluoro-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2cc(F)c(F)cc2s1
InChIInChI=1S/C8H2F2N2S/c9-4-1-6-7(2-5(4)10)13-8(3-11)12-6/h1-2H
InChIKeyZESLDIMTZZJJKU-UHFFFAOYSA-N
XLogP2.45
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Thiocyanomethylthio)benzothiazole
CID 30692
Benzothiazole
CID 7222
Sodium 2-mercaptobenzothiazole
CID 3714831
2-(Methylthio)benzothiazole
CID 11989
2-Methylbenzothiazole
CID 8446
2-Benzothiazolyl diethyldithiocarbamate
CID 7229
2-Phenylbenzothiazole
CID 13439
N,N-Diisopropyl-2-benzothiazolesulfenamide
CID 7228
2-Chlorobenzothiazole
CID 11987
2-Benzothiazolemethanamine
CID 350414
2-Amino-6-fluorobenzothiazole
CID 319954
Potassium 2-mercaptobenzothiazole
CID 23679264

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 5,6-difluoro-1,3-benzothiazole-2-carbonitrile (CID 10845540) is 5,6-difluoro-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 5,6-difluoro-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 5,6-difluoro-1,3-benzothiazole-2-carbonitrile is N#Cc1nc2cc(F)c(F)cc2s1.
What is the InChIKey of 5,6-difluoro-1,3-benzothiazole-2-carbonitrile?
The InChIKey is ZESLDIMTZZJJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F2N2S/c9-4-1-6-7(2-5(4)10)13-8(3-11)12-6/h1-2H.
What are the key properties of 5,6-difluoro-1,3-benzothiazole-2-carbonitrile?
5,6-difluoro-1,3-benzothiazole-2-carbonitrile has a molecular weight of 196.18 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 10845540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).