5-bromo-7-(4-fluorophenyl)-1,3-benzothiazole-2-carbonitrile

C14H6BrFN2S — CID 121428021

IUPAC5-bromo-7-(4-fluorophenyl)-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2cc(Br)cc(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C14H6BrFN2S/c15-9-5-11(8-1-3-10(16)4-2-8)14-12(6-9)18-13(7-17)19-14/h1-6H
InChIKeyYDGSQKJJRGVLIN-UHFFFAOYSA-N
MW333.19 g/mol
LogP4.74
Rot. Bonds1

About 5-bromo-7-(4-fluorophenyl)-1,3-benzothiazole-2-carbonitrile

5-bromo-7-(4-fluorophenyl)-1,3-benzothiazole-2-carbonitrile (PubChem CID 121428021) has the molecular formula C14H6BrFN2S and a molecular weight of 333.19 g/mol. Its IUPAC name is 5-bromo-7-(4-fluorophenyl)-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name5-bromo-7-(4-fluorophenyl)-1,3-benzothiazole-2-carbonitrile
PubChem CID121428021
Molecular FormulaC14H6BrFN2S
Molecular Weight333.19 g/mol
Exact Mass331.94
IUPAC Name5-bromo-7-(4-fluorophenyl)-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2cc(Br)cc(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C14H6BrFN2S/c15-9-5-11(8-1-3-10(16)4-2-8)14-12(6-9)18-13(7-17)19-14/h1-6H
InChIKeyYDGSQKJJRGVLIN-UHFFFAOYSA-N
XLogP4.74
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-(4-fluorophenyl)-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 5-bromo-7-(4-fluorophenyl)-1,3-benzothiazole-2-carbonitrile (CID 121428021) is 5-bromo-7-(4-fluorophenyl)-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 5-bromo-7-(4-fluorophenyl)-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 5-bromo-7-(4-fluorophenyl)-1,3-benzothiazole-2-carbonitrile is N#Cc1nc2cc(Br)cc(-c3ccc(F)cc3)c2s1.
What is the InChIKey of 5-bromo-7-(4-fluorophenyl)-1,3-benzothiazole-2-carbonitrile?
The InChIKey is YDGSQKJJRGVLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6BrFN2S/c15-9-5-11(8-1-3-10(16)4-2-8)14-12(6-9)18-13(7-17)19-14/h1-6H.
What are the key properties of 5-bromo-7-(4-fluorophenyl)-1,3-benzothiazole-2-carbonitrile?
5-bromo-7-(4-fluorophenyl)-1,3-benzothiazole-2-carbonitrile has a molecular weight of 333.19 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-(4-fluorophenyl)-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 121428021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).