2-(4-fluorophenyl)-5-(2-methyl-1,3-benzothiazol-5-yl)benzonitrile

C21H13FN2S — CID 46888003

IUPAC2-(4-fluorophenyl)-5-(2-methyl-1,3-benzothiazol-5-yl)benzonitrile
SMILESCc1nc2cc(-c3ccc(-c4ccc(F)cc4)c(C#N)c3)ccc2s1
InChIInChI=1S/C21H13FN2S/c1-13-24-20-11-16(5-9-21(20)25-13)15-4-8-19(17(10-15)12-23)14-2-6-18(22)7-3-14/h2-11H,1H3
InChIKeyYOHDJOWVKFHDNN-UHFFFAOYSA-N
MW344.41 g/mol
LogP5.95
Rot. Bonds2

About 2-(4-fluorophenyl)-5-(2-methyl-1,3-benzothiazol-5-yl)benzonitrile

2-(4-fluorophenyl)-5-(2-methyl-1,3-benzothiazol-5-yl)benzonitrile (PubChem CID 46888003) has the molecular formula C21H13FN2S and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(2-methyl-1,3-benzothiazol-5-yl)benzonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(2-methyl-1,3-benzothiazol-5-yl)benzonitrile
PubChem CID46888003
Molecular FormulaC21H13FN2S
Molecular Weight344.41 g/mol
Exact Mass344.08
IUPAC Name2-(4-fluorophenyl)-5-(2-methyl-1,3-benzothiazol-5-yl)benzonitrile
SMILESCc1nc2cc(-c3ccc(-c4ccc(F)cc4)c(C#N)c3)ccc2s1
InChIInChI=1S/C21H13FN2S/c1-13-24-20-11-16(5-9-21(20)25-13)15-4-8-19(17(10-15)12-23)14-2-6-18(22)7-3-14/h2-11H,1H3
InChIKeyYOHDJOWVKFHDNN-UHFFFAOYSA-N
XLogP5.95
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.41
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(2-methyl-1,3-benzothiazol-5-yl)benzonitrile?
The IUPAC name of 2-(4-fluorophenyl)-5-(2-methyl-1,3-benzothiazol-5-yl)benzonitrile (CID 46888003) is 2-(4-fluorophenyl)-5-(2-methyl-1,3-benzothiazol-5-yl)benzonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(2-methyl-1,3-benzothiazol-5-yl)benzonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-5-(2-methyl-1,3-benzothiazol-5-yl)benzonitrile is Cc1nc2cc(-c3ccc(-c4ccc(F)cc4)c(C#N)c3)ccc2s1.
What is the InChIKey of 2-(4-fluorophenyl)-5-(2-methyl-1,3-benzothiazol-5-yl)benzonitrile?
The InChIKey is YOHDJOWVKFHDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN2S/c1-13-24-20-11-16(5-9-21(20)25-13)15-4-8-19(17(10-15)12-23)14-2-6-18(22)7-3-14/h2-11H,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-(2-methyl-1,3-benzothiazol-5-yl)benzonitrile?
2-(4-fluorophenyl)-5-(2-methyl-1,3-benzothiazol-5-yl)benzonitrile has a molecular weight of 344.41 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(2-methyl-1,3-benzothiazol-5-yl)benzonitrile is sourced from PubChem (CID 46888003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).