2-(1,3-benzothiazol-2-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine

C14H12Br2N2S2 — CID 80537919

IUPAC2-(1,3-benzothiazol-2-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
SMILESCNC(Cc1nc2ccccc2s1)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H12Br2N2S2/c1-17-10(12-6-8(15)14(16)20-12)7-13-18-9-4-2-3-5-11(9)19-13/h2-6,10,17H,7H2,1H3
InChIKeyBKPLBMRHILJNBI-UHFFFAOYSA-N
MW432.21 g/mol
LogP5.39
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine

2-(1,3-benzothiazol-2-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine (PubChem CID 80537919) has the molecular formula C14H12Br2N2S2 and a molecular weight of 432.21 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
PubChem CID80537919
Molecular FormulaC14H12Br2N2S2
Molecular Weight432.21 g/mol
Exact Mass429.88
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
SMILESCNC(Cc1nc2ccccc2s1)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H12Br2N2S2/c1-17-10(12-6-8(15)14(16)20-12)7-13-18-9-4-2-3-5-11(9)19-13/h2-6,10,17H,7H2,1H3
InChIKeyBKPLBMRHILJNBI-UHFFFAOYSA-N
XLogP5.39
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.21
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-(3,5-dibromophenyl)-N-methylethanamine
CID 107976569
2-(1,3-benzothiazol-2-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine
CID 79977130
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-(1,3-benzothiazol-2-yl)-1-(1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 102804188
[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
[2-(1,3-benzothiazol-2-yl)-1-(2-bromo-5-methylphenyl)ethyl]hydrazine
CID 105325149
[2-(1,3-benzothiazol-2-yl)-1-(2-bromo-4-methylphenyl)ethyl]hydrazine
CID 105325075
1-(4,5-dibromothiophen-2-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830504
1-(4,5-dibromothiophen-2-yl)-2-(4-fluorophenyl)-N-methylethanamine
CID 80532976

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine (CID 80537919) is 2-(1,3-benzothiazol-2-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine is CNC(Cc1nc2ccccc2s1)c1cc(Br)c(Br)s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine?
The InChIKey is BKPLBMRHILJNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2S2/c1-17-10(12-6-8(15)14(16)20-12)7-13-18-9-4-2-3-5-11(9)19-13/h2-6,10,17H,7H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine?
2-(1,3-benzothiazol-2-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine has a molecular weight of 432.21 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine is sourced from PubChem (CID 80537919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).