2-(1,3-benzothiazol-2-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine

C16H17BrN2S2 — CID 79977130

IUPAC2-(1,3-benzothiazol-2-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine
SMILESCCNC(Cc1nc2ccccc2s1)c1cc(C)c(Br)s1
InChIInChI=1S/C16H17BrN2S2/c1-3-18-12(14-8-10(2)16(17)21-14)9-15-19-11-6-4-5-7-13(11)20-15/h4-8,12,18H,3,9H2,1-2H3
InChIKeyVFQXZIZPPHDAJM-UHFFFAOYSA-N
MW381.36 g/mol
LogP5.32
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine

2-(1,3-benzothiazol-2-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine (PubChem CID 79977130) has the molecular formula C16H17BrN2S2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine
PubChem CID79977130
Molecular FormulaC16H17BrN2S2
Molecular Weight381.36 g/mol
Exact Mass380.00
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine
SMILESCCNC(Cc1nc2ccccc2s1)c1cc(C)c(Br)s1
InChIInChI=1S/C16H17BrN2S2/c1-3-18-12(14-8-10(2)16(17)21-14)9-15-19-11-6-4-5-7-13(11)20-15/h4-8,12,18H,3,9H2,1-2H3
InChIKeyVFQXZIZPPHDAJM-UHFFFAOYSA-N
XLogP5.32
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.36
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
CID 80537919
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine
CID 79990812
2-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-ethylethanamine
CID 103402602
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(2-fluorophenyl)ethanamine
CID 79990464
2-(1,3-benzothiazol-2-yl)-1-(3-chlorothiophen-2-yl)-N-ethylethanamine
CID 80641097
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(furan-3-yl)ethanamine
CID 105029716
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine
CID 115863981
2-(1,3-benzothiazol-2-yl)-1-(3,5-dibromophenyl)-N-methylethanamine
CID 107976569
[2-(1,3-benzothiazol-2-yl)-1-(4-bromothiophen-2-yl)ethyl]hydrazine
CID 105222503
1-(5-bromo-4-methylthiophen-2-yl)-2-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine
CID 104996013
[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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine (CID 79977130) is 2-(1,3-benzothiazol-2-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine is CCNC(Cc1nc2ccccc2s1)c1cc(C)c(Br)s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine?
The InChIKey is VFQXZIZPPHDAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2S2/c1-3-18-12(14-8-10(2)16(17)21-14)9-15-19-11-6-4-5-7-13(11)20-15/h4-8,12,18H,3,9H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine?
2-(1,3-benzothiazol-2-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine has a molecular weight of 381.36 g/mol, XLogP of 5.32, 5 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-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine is sourced from PubChem (CID 79977130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).