N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-4-fluoroaniline

C15H12BrFN2S — CID 104775729

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-4-fluoroaniline
SMILESCC(Nc1ccc(F)c(Br)c1)c1nc2ccccc2s1
InChIInChI=1S/C15H12BrFN2S/c1-9(18-10-6-7-12(17)11(16)8-10)15-19-13-4-2-3-5-14(13)20-15/h2-9,18H,1H3
InChIKeyYASBTZVWKFFOCZ-UHFFFAOYSA-N
MW351.24 g/mol
LogP5.37
Rot. Bonds3

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-4-fluoroaniline

N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-4-fluoroaniline (PubChem CID 104775729) 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]-3-bromo-4-fluoroaniline.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-4-fluoroaniline
PubChem CID104775729
Molecular FormulaC15H12BrFN2S
Molecular Weight351.24 g/mol
Exact Mass349.99
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-4-fluoroaniline
SMILESCC(Nc1ccc(F)c(Br)c1)c1nc2ccccc2s1
InChIInChI=1S/C15H12BrFN2S/c1-9(18-10-6-7-12(17)11(16)8-10)15-19-13-4-2-3-5-14(13)20-15/h2-9,18H,1H3
InChIKeyYASBTZVWKFFOCZ-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

Analyze N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-4-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoroaniline
CID 43721521
N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-fluoroaniline
CID 43555330
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-5-methylaniline
CID 107582078
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfanylaniline
CID 43177642
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-iodo-4-methylaniline
CID 43228564
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2,4-dichloroaniline
CID 43082359
3-bromo-4-fluoro-N-(1-pyridin-2-ylethyl)aniline
CID 113354964
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-4-fluoroaniline
CID 43086158
3-bromo-4-fluoro-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline
CID 104776143
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-6-fluorobenzonitrile
CID 43580253
3-[1-(3-bromo-4-fluoroanilino)ethyl]phenol
CID 104775910
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-4-fluoroaniline?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-4-fluoroaniline (CID 104775729) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-4-fluoroaniline.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-4-fluoroaniline?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-4-fluoroaniline is CC(Nc1ccc(F)c(Br)c1)c1nc2ccccc2s1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-4-fluoroaniline?
The InChIKey is YASBTZVWKFFOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2S/c1-9(18-10-6-7-12(17)11(16)8-10)15-19-13-4-2-3-5-14(13)20-15/h2-9,18H,1H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-4-fluoroaniline?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-4-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]-3-bromo-4-fluoroaniline is sourced from PubChem (CID 104775729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).