N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(3-bromothiophen-2-yl)ethanamine

C15H15BrN2S2 — CID 43768192

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(3-bromothiophen-2-yl)ethanamine
SMILESCC(NCCc1nc2ccccc2s1)c1sccc1Br
InChIInChI=1S/C15H15BrN2S2/c1-10(15-11(16)7-9-19-15)17-8-6-14-18-12-4-2-3-5-13(12)20-14/h2-5,7,9-10,17H,6,8H2,1H3
InChIKeyZTQCJZLUZMIRJH-UHFFFAOYSA-N
MW367.34 g/mol
LogP5.01
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(3-bromothiophen-2-yl)ethanamine

N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(3-bromothiophen-2-yl)ethanamine (PubChem CID 43768192) has the molecular formula C15H15BrN2S2 and a molecular weight of 367.34 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(3-bromothiophen-2-yl)ethanamine.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(3-bromothiophen-2-yl)ethanamine
PubChem CID43768192
Molecular FormulaC15H15BrN2S2
Molecular Weight367.34 g/mol
Exact Mass365.99
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(3-bromothiophen-2-yl)ethanamine
SMILESCC(NCCc1nc2ccccc2s1)c1sccc1Br
InChIInChI=1S/C15H15BrN2S2/c1-10(15-11(16)7-9-19-15)17-8-6-14-18-12-4-2-3-5-13(12)20-14/h2-5,7,9-10,17H,6,8H2,1H3
InChIKeyZTQCJZLUZMIRJH-UHFFFAOYSA-N
XLogP5.01
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.34
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(3-bromothiophen-2-yl)ethanamine?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(3-bromothiophen-2-yl)ethanamine (CID 43768192) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(3-bromothiophen-2-yl)ethanamine.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(3-bromothiophen-2-yl)ethanamine?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(3-bromothiophen-2-yl)ethanamine is CC(NCCc1nc2ccccc2s1)c1sccc1Br.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(3-bromothiophen-2-yl)ethanamine?
The InChIKey is ZTQCJZLUZMIRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2S2/c1-10(15-11(16)7-9-19-15)17-8-6-14-18-12-4-2-3-5-13(12)20-14/h2-5,7,9-10,17H,6,8H2,1H3.
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(3-bromothiophen-2-yl)ethanamine?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(3-bromothiophen-2-yl)ethanamine has a molecular weight of 367.34 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(3-bromothiophen-2-yl)ethanamine is sourced from PubChem (CID 43768192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).