2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine

C15H13BrN2S — CID 43118698

IUPAC2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine
SMILESNC(Cc1nc2ccccc2s1)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrN2S/c16-11-7-5-10(6-8-11)12(17)9-15-18-13-3-1-2-4-14(13)19-15/h1-8,12H,9,17H2
InChIKeyXINBQGUOLWLFDS-UHFFFAOYSA-N
MW333.25 g/mol
LogP4.30
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine

2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine (PubChem CID 43118698) has the molecular formula C15H13BrN2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine
PubChem CID43118698
Molecular FormulaC15H13BrN2S
Molecular Weight333.25 g/mol
Exact Mass332.00
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine
SMILESNC(Cc1nc2ccccc2s1)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrN2S/c16-11-7-5-10(6-8-11)12(17)9-15-18-13-3-1-2-4-14(13)19-15/h1-8,12H,9,17H2
InChIKeyXINBQGUOLWLFDS-UHFFFAOYSA-N
XLogP4.30
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine
CID 82809666
3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propan-1-ol
CID 104632394
3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propanoic acid
CID 104631530
2-(5-chloro-1,3-benzothiazol-2-yl)-1-phenylethanamine
CID 43185912
1-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)ethanamine
CID 43314644
1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine
CID 79819344
2-(1,3-benzothiazol-2-yl)-1-(3-methylthiophen-2-yl)ethanamine
CID 43118621
1,3-benzothiazol-2-ylmethyl-[(1R)-1-(4-bromophenyl)propyl]azanium
CID 8643271
2-(1,3-benzothiazol-2-yl)-1-cyclobutylethanamine
CID 43118643
2-[3-bromo-2-(3-bromophenyl)propyl]-1,3-benzothiazole
CID 104632483
2-(1,3-benzothiazol-2-yl)-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 80738576
2-(1,3-benzothiazol-2-yl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 79754913

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine (CID 43118698) is 2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine is NC(Cc1nc2ccccc2s1)c1ccc(Br)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine?
The InChIKey is XINBQGUOLWLFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2S/c16-11-7-5-10(6-8-11)12(17)9-15-18-13-3-1-2-4-14(13)19-15/h1-8,12H,9,17H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine?
2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine has a molecular weight of 333.25 g/mol, XLogP of 4.30, 3 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-(4-bromophenyl)ethanamine is sourced from PubChem (CID 43118698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).