2-(1,3-benzothiazol-2-yl)-1-(3,5-dibromophenyl)-N-methylethanamine

C16H14Br2N2S — CID 107976569

IUPAC2-(1,3-benzothiazol-2-yl)-1-(3,5-dibromophenyl)-N-methylethanamine
SMILESCNC(Cc1nc2ccccc2s1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C16H14Br2N2S/c1-19-14(10-6-11(17)8-12(18)7-10)9-16-20-13-4-2-3-5-15(13)21-16/h2-8,14,19H,9H2,1H3
InChIKeyHPDZUSMYVDLPOH-UHFFFAOYSA-N
MW426.18 g/mol
LogP5.32
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-1-(3,5-dibromophenyl)-N-methylethanamine

2-(1,3-benzothiazol-2-yl)-1-(3,5-dibromophenyl)-N-methylethanamine (PubChem CID 107976569) has the molecular formula C16H14Br2N2S and a molecular weight of 426.18 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-(3,5-dibromophenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-(3,5-dibromophenyl)-N-methylethanamine
PubChem CID107976569
Molecular FormulaC16H14Br2N2S
Molecular Weight426.18 g/mol
Exact Mass423.92
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-(3,5-dibromophenyl)-N-methylethanamine
SMILESCNC(Cc1nc2ccccc2s1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C16H14Br2N2S/c1-19-14(10-6-11(17)8-12(18)7-10)9-16-20-13-4-2-3-5-15(13)21-16/h2-8,14,19H,9H2,1H3
InChIKeyHPDZUSMYVDLPOH-UHFFFAOYSA-N
XLogP5.32
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.18
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
CID 80537919
2-(1,3-benzothiazol-2-yl)-N-methyl-1-pyrimidin-2-ylethanamine
CID 79819181
2-(1,3-benzothiazol-2-yl)-N-methyl-1-(4-methyl-2-pyridinyl)ethanamine
CID 79818452
2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine
CID 82871636
2-[3-bromo-2-(3-bromophenyl)propyl]-1,3-benzothiazole
CID 104632483
[2-(1,3-benzothiazol-2-yl)-1-(4-bromothiophen-2-yl)ethyl]hydrazine
CID 105222503
1-(1,3-benzothiazol-2-yl)-N-methylbutan-2-amine
CID 63201773
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)propan-1-amine
CID 43768933
2-(1,3-benzothiazol-2-yl)-1-(1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 102804188
2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine
CID 43118698
[2-(1,3-benzothiazol-2-yl)-1-(2-bromo-4-methylphenyl)ethyl]hydrazine
CID 105325075
[2-(1,3-benzothiazol-2-yl)-1-(2-bromo-5-methylphenyl)ethyl]hydrazine
CID 105325149

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(3,5-dibromophenyl)-N-methylethanamine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(3,5-dibromophenyl)-N-methylethanamine (CID 107976569) is 2-(1,3-benzothiazol-2-yl)-1-(3,5-dibromophenyl)-N-methylethanamine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-(3,5-dibromophenyl)-N-methylethanamine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-(3,5-dibromophenyl)-N-methylethanamine is CNC(Cc1nc2ccccc2s1)c1cc(Br)cc(Br)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-(3,5-dibromophenyl)-N-methylethanamine?
The InChIKey is HPDZUSMYVDLPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2N2S/c1-19-14(10-6-11(17)8-12(18)7-10)9-16-20-13-4-2-3-5-15(13)21-16/h2-8,14,19H,9H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-(3,5-dibromophenyl)-N-methylethanamine?
2-(1,3-benzothiazol-2-yl)-1-(3,5-dibromophenyl)-N-methylethanamine has a molecular weight of 426.18 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-1-(3,5-dibromophenyl)-N-methylethanamine is sourced from PubChem (CID 107976569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).