N-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylaniline

C16H15BrN2S — CID 79533516

IUPACN-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylaniline
SMILESCc1ccc(NCCc2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C16H15BrN2S/c1-11-2-5-13(6-3-11)18-9-8-16-19-14-7-4-12(17)10-15(14)20-16/h2-7,10,18H,8-9H2,1H3
InChIKeySDKJTMVVVWYOCC-UHFFFAOYSA-N
MW347.28 g/mol
LogP5.02
Rot. Bonds4

About N-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylaniline

N-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylaniline (PubChem CID 79533516) has the molecular formula C16H15BrN2S and a molecular weight of 347.28 g/mol. Its IUPAC name is N-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylaniline.

Molecular Properties

Compound NameN-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylaniline
PubChem CID79533516
Molecular FormulaC16H15BrN2S
Molecular Weight347.28 g/mol
Exact Mass346.01
IUPAC NameN-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylaniline
SMILESCc1ccc(NCCc2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C16H15BrN2S/c1-11-2-5-13(6-3-11)18-9-8-16-19-14-7-4-12(17)10-15(14)20-16/h2-7,10,18H,8-9H2,1H3
InChIKeySDKJTMVVVWYOCC-UHFFFAOYSA-N
XLogP5.02
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.28
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-2-(6-methyl-1,3-benzothiazol-2-yl)ethanamine
CID 79143288
N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79533762
4-bromo-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]aniline
CID 82124919
6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine
CID 79528088
1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one
CID 82379286
6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine
CID 106049310
3-(6-bromo-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine
CID 81073032
3-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylpentan-1-amine
CID 79534202
5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid
CID 79533588
2-ethyl-6-methyl-1,3-benzothiazole
CID 22899424
N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43230996
(6-methyl-1,3-benzothiazol-2-yl)methanethiol
CID 137419548

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylaniline?
The IUPAC name of N-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylaniline (CID 79533516) is N-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylaniline.
What is the SMILES notation for N-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylaniline?
The canonical SMILES for N-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylaniline is Cc1ccc(NCCc2nc3ccc(Br)cc3s2)cc1.
What is the InChIKey of N-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylaniline?
The InChIKey is SDKJTMVVVWYOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2S/c1-11-2-5-13(6-3-11)18-9-8-16-19-14-7-4-12(17)10-15(14)20-16/h2-7,10,18H,8-9H2,1H3.
What are the key properties of N-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylaniline?
N-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylaniline has a molecular weight of 347.28 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylaniline is sourced from PubChem (CID 79533516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).