3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]benzonitrile

C14H8FN3S — CID 43306836

IUPAC3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]benzonitrile
SMILESN#Cc1cccc(Nc2nc3cc(F)ccc3s2)c1
InChIInChI=1S/C14H8FN3S/c15-10-4-5-13-12(7-10)18-14(19-13)17-11-3-1-2-9(6-11)8-16/h1-7H,(H,17,18)
InChIKeyJGNAVWAHYNEUSY-UHFFFAOYSA-N
MW269.30 g/mol
LogP4.05
Rot. Bonds2

About 3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]benzonitrile

3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]benzonitrile (PubChem CID 43306836) has the molecular formula C14H8FN3S and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]benzonitrile
PubChem CID43306836
Molecular FormulaC14H8FN3S
Molecular Weight269.30 g/mol
Exact Mass269.04
IUPAC Name3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]benzonitrile
SMILESN#Cc1cccc(Nc2nc3cc(F)ccc3s2)c1
InChIInChI=1S/C14H8FN3S/c15-10-4-5-13-12(7-10)18-14(19-13)17-11-3-1-2-9(6-11)8-16/h1-7H,(H,17,18)
InChIKeyJGNAVWAHYNEUSY-UHFFFAOYSA-N
XLogP4.05
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine
CID 43306595
N-(3-ethylphenyl)-5-fluoro-1,3-benzothiazol-2-amine
CID 43306953
N-(3-chloro-5-fluorophenyl)-5-fluoro-1,3-benzothiazol-2-amine
CID 107368358
N-(1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzothiazol-2-amine
CID 43306395
N-(2,4-difluorophenyl)-5-fluoro-1,3-benzothiazol-2-amine
CID 43306893
N-(2,3-dichlorophenyl)-5-fluoro-1,3-benzothiazol-2-amine
CID 43306998
5-fluoro-N-(3-fluoro-2-methylphenyl)-1,3-benzothiazol-2-amine
CID 63546794
5-methoxy-N-(3-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 7489943
3-(1,3-benzothiazol-2-ylamino)-5-bromobenzonitrile
CID 102815155
3-(2-amino-4-fluoroanilino)benzonitrile
CID 29067223
3-(4-fluoro-2-iodoanilino)benzonitrile
CID 102816826
5-fluoro-N-(4-fluoro-2-methylphenyl)-1,3-benzothiazol-2-amine
CID 43306938

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]benzonitrile?
The IUPAC name of 3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]benzonitrile (CID 43306836) is 3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]benzonitrile?
The canonical SMILES for 3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]benzonitrile is N#Cc1cccc(Nc2nc3cc(F)ccc3s2)c1.
What is the InChIKey of 3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]benzonitrile?
The InChIKey is JGNAVWAHYNEUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FN3S/c15-10-4-5-13-12(7-10)18-14(19-13)17-11-3-1-2-9(6-11)8-16/h1-7H,(H,17,18).
What are the key properties of 3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]benzonitrile?
3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]benzonitrile has a molecular weight of 269.30 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]benzonitrile is sourced from PubChem (CID 43306836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).