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

C15H12ClFN2S — CID 43086158

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-4-fluoroaniline
SMILESCC(Nc1ccc(F)cc1Cl)c1nc2ccccc2s1
InChIInChI=1S/C15H12ClFN2S/c1-9(18-12-7-6-10(17)8-11(12)16)15-19-13-4-2-3-5-14(13)20-15/h2-9,18H,1H3
InChIKeyZEGRVFCFAKWDLB-UHFFFAOYSA-N
MW306.79 g/mol
LogP5.26
Rot. Bonds3

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

N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-4-fluoroaniline (PubChem CID 43086158) has the molecular formula C15H12ClFN2S and a molecular weight of 306.79 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-4-fluoroaniline.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-4-fluoroaniline
PubChem CID43086158
Molecular FormulaC15H12ClFN2S
Molecular Weight306.79 g/mol
Exact Mass306.04
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-4-fluoroaniline
SMILESCC(Nc1ccc(F)cc1Cl)c1nc2ccccc2s1
InChIInChI=1S/C15H12ClFN2S/c1-9(18-12-7-6-10(17)8-11(12)16)15-19-13-4-2-3-5-14(13)20-15/h2-9,18H,1H3
InChIKeyZEGRVFCFAKWDLB-UHFFFAOYSA-N
XLogP5.26
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.79
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-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]-2,4-dichloroaniline
CID 43082359
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoroaniline
CID 43721521
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-chloro-2-methylaniline
CID 43078348
N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-fluoroaniline
CID 43555330
(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(2-chlorophenyl)ethanamine
CID 81374029
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline
CID 60671832
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-4-methylaniline
CID 60930843
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-6-fluorobenzonitrile
CID 43580253
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-4-fluoroaniline
CID 104775729
2-chloro-4-fluoro-N-(1-naphthalen-2-ylethyl)aniline
CID 43150506
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpyridin-3-amine
CID 63329441
2-chloro-4-fluoro-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43088282

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-4-fluoroaniline?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-4-fluoroaniline (CID 43086158) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-4-fluoroaniline.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-4-fluoroaniline?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-4-fluoroaniline is CC(Nc1ccc(F)cc1Cl)c1nc2ccccc2s1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-4-fluoroaniline?
The InChIKey is ZEGRVFCFAKWDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2S/c1-9(18-12-7-6-10(17)8-11(12)16)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]-2-chloro-4-fluoroaniline?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-4-fluoroaniline has a molecular weight of 306.79 g/mol, XLogP of 5.26, 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]-2-chloro-4-fluoroaniline is sourced from PubChem (CID 43086158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).