N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-fluoroaniline

C15H12BrFN2S — CID 43555330

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-fluoroaniline
SMILESCC(Nc1cc(Br)ccc1F)c1nc2ccccc2s1
InChIInChI=1S/C15H12BrFN2S/c1-9(18-13-8-10(16)6-7-11(13)17)15-19-12-4-2-3-5-14(12)20-15/h2-9,18H,1H3
InChIKeyIKYZMOBWTBSWKH-UHFFFAOYSA-N
MW351.24 g/mol
LogP5.37
Rot. Bonds3

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-fluoroaniline

N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-fluoroaniline (PubChem CID 43555330) has the molecular formula C15H12BrFN2S and a molecular weight of 351.24 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-fluoroaniline.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-fluoroaniline
PubChem CID43555330
Molecular FormulaC15H12BrFN2S
Molecular Weight351.24 g/mol
Exact Mass349.99
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-fluoroaniline
SMILESCC(Nc1cc(Br)ccc1F)c1nc2ccccc2s1
InChIInChI=1S/C15H12BrFN2S/c1-9(18-13-8-10(16)6-7-11(13)17)15-19-12-4-2-3-5-14(12)20-15/h2-9,18H,1H3
InChIKeyIKYZMOBWTBSWKH-UHFFFAOYSA-N
XLogP5.37
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.24
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-4-fluoroaniline
CID 104775729
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2,4-dichloroaniline
CID 43082359
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-4-fluoroaniline
CID 43086158
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-5-methylaniline
CID 107582078
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-6-fluorobenzonitrile
CID 43580253
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoroaniline
CID 43721521
5-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2-fluoroaniline
CID 63423744
5-bromo-2-fluoro-N-(1-naphthalen-2-ylethyl)aniline
CID 43555393
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpyridin-3-amine
CID 63329441
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-chloro-2-methylaniline
CID 43078348
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-4-methylaniline
CID 60930843
5-bromo-N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-fluoroaniline
CID 82963196

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-fluoroaniline?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-fluoroaniline (CID 43555330) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-fluoroaniline.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-fluoroaniline?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-fluoroaniline is CC(Nc1cc(Br)ccc1F)c1nc2ccccc2s1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-fluoroaniline?
The InChIKey is IKYZMOBWTBSWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2S/c1-9(18-13-8-10(16)6-7-11(13)17)15-19-12-4-2-3-5-14(12)20-15/h2-9,18H,1H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-fluoroaniline?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-fluoroaniline has a molecular weight of 351.24 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-fluoroaniline is sourced from PubChem (CID 43555330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).