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

C16H15ClN2S — CID 43078348

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-chloro-2-methylaniline
SMILESCc1c(Cl)cccc1NC(C)c1nc2ccccc2s1
InChIInChI=1S/C16H15ClN2S/c1-10-12(17)6-5-8-13(10)18-11(2)16-19-14-7-3-4-9-15(14)20-16/h3-9,11,18H,1-2H3
InChIKeyADYYVJIWAJXMDV-UHFFFAOYSA-N
MW302.83 g/mol
LogP5.43
Rot. Bonds3

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

N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-chloro-2-methylaniline (PubChem CID 43078348) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-chloro-2-methylaniline.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-chloro-2-methylaniline
PubChem CID43078348
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-chloro-2-methylaniline
SMILESCc1c(Cl)cccc1NC(C)c1nc2ccccc2s1
InChIInChI=1S/C16H15ClN2S/c1-10-12(17)6-5-8-13(10)18-11(2)16-19-14-7-3-4-9-15(14)20-16/h3-9,11,18H,1-2H3
InChIKeyADYYVJIWAJXMDV-UHFFFAOYSA-N
XLogP5.43
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.83
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(2-chlorophenyl)ethanamine
CID 81374029
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpyridin-3-amine
CID 63329441
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
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxypyridin-3-amine
CID 43721880
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-4-methylaniline
CID 60930843
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
3-chloro-2-methyl-N-[1-(2-methylphenyl)ethyl]aniline
CID 43096271
N-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine
CID 114414954

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-chloro-2-methylaniline?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-chloro-2-methylaniline (CID 43078348) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-chloro-2-methylaniline.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-chloro-2-methylaniline?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-chloro-2-methylaniline is Cc1c(Cl)cccc1NC(C)c1nc2ccccc2s1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-chloro-2-methylaniline?
The InChIKey is ADYYVJIWAJXMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S/c1-10-12(17)6-5-8-13(10)18-11(2)16-19-14-7-3-4-9-15(14)20-16/h3-9,11,18H,1-2H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-chloro-2-methylaniline?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-chloro-2-methylaniline has a molecular weight of 302.83 g/mol, XLogP of 5.43, 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-chloro-2-methylaniline is sourced from PubChem (CID 43078348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).