2-[1-(1,3-benzothiazol-2-yl)ethylamino]-6-fluorobenzonitrile

C16H12FN3S — CID 43580253

IUPAC2-[1-(1,3-benzothiazol-2-yl)ethylamino]-6-fluorobenzonitrile
SMILESCC(Nc1cccc(F)c1C#N)c1nc2ccccc2s1
InChIInChI=1S/C16H12FN3S/c1-10(16-20-14-6-2-3-8-15(14)21-16)19-13-7-4-5-12(17)11(13)9-18/h2-8,10,19H,1H3
InChIKeyMMJODXQQDRTUCQ-UHFFFAOYSA-N
MW297.36 g/mol
LogP4.48
Rot. Bonds3

About 2-[1-(1,3-benzothiazol-2-yl)ethylamino]-6-fluorobenzonitrile

2-[1-(1,3-benzothiazol-2-yl)ethylamino]-6-fluorobenzonitrile (PubChem CID 43580253) has the molecular formula C16H12FN3S and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[1-(1,3-benzothiazol-2-yl)ethylamino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[1-(1,3-benzothiazol-2-yl)ethylamino]-6-fluorobenzonitrile
PubChem CID43580253
Molecular FormulaC16H12FN3S
Molecular Weight297.36 g/mol
Exact Mass297.07
IUPAC Name2-[1-(1,3-benzothiazol-2-yl)ethylamino]-6-fluorobenzonitrile
SMILESCC(Nc1cccc(F)c1C#N)c1nc2ccccc2s1
InChIInChI=1S/C16H12FN3S/c1-10(16-20-14-6-2-3-8-15(14)21-16)19-13-7-4-5-12(17)11(13)9-18/h2-8,10,19H,1H3
InChIKeyMMJODXQQDRTUCQ-UHFFFAOYSA-N
XLogP4.48
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-fluoroaniline
CID 43555330
2-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-6-fluorobenzonitrile
CID 112697218
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-chloro-2-methylaniline
CID 43078348
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-4-fluoroaniline
CID 43086158
2-fluoro-6-(1-thiophen-2-ylethylamino)benzonitrile
CID 43399529
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2,4-dichloroaniline
CID 43082359
2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile
CID 43402732
2-[1-(2-chlorophenyl)ethylamino]-6-fluorobenzonitrile
CID 43399542
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoroaniline
CID 43721521
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-4-fluoroaniline
CID 104775729
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxypyridin-3-amine
CID 43721880
2-fluoro-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
CID 133364002

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)ethylamino]-6-fluorobenzonitrile?
The IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)ethylamino]-6-fluorobenzonitrile (CID 43580253) is 2-[1-(1,3-benzothiazol-2-yl)ethylamino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[1-(1,3-benzothiazol-2-yl)ethylamino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[1-(1,3-benzothiazol-2-yl)ethylamino]-6-fluorobenzonitrile is CC(Nc1cccc(F)c1C#N)c1nc2ccccc2s1.
What is the InChIKey of 2-[1-(1,3-benzothiazol-2-yl)ethylamino]-6-fluorobenzonitrile?
The InChIKey is MMJODXQQDRTUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3S/c1-10(16-20-14-6-2-3-8-15(14)21-16)19-13-7-4-5-12(17)11(13)9-18/h2-8,10,19H,1H3.
What are the key properties of 2-[1-(1,3-benzothiazol-2-yl)ethylamino]-6-fluorobenzonitrile?
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-6-fluorobenzonitrile has a molecular weight of 297.36 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzothiazol-2-yl)ethylamino]-6-fluorobenzonitrile is sourced from PubChem (CID 43580253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).