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

C15H13BrN2S — CID 43314644

IUPAC1-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)ethanamine
SMILESNC(Cc1ccc(Br)cc1)c1nc2ccccc2s1
InChIInChI=1S/C15H13BrN2S/c16-11-7-5-10(6-8-11)9-12(17)15-18-13-3-1-2-4-14(13)19-15/h1-8,12H,9,17H2
InChIKeyYHWGBLFFJAIACT-UHFFFAOYSA-N
MW333.25 g/mol
LogP4.30
Rot. Bonds3

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

1-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)ethanamine (PubChem CID 43314644) has the molecular formula C15H13BrN2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)ethanamine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)ethanamine
PubChem CID43314644
Molecular FormulaC15H13BrN2S
Molecular Weight333.25 g/mol
Exact Mass332.00
IUPAC Name1-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)ethanamine
SMILESNC(Cc1ccc(Br)cc1)c1nc2ccccc2s1
InChIInChI=1S/C15H13BrN2S/c16-11-7-5-10(6-8-11)9-12(17)15-18-13-3-1-2-4-14(13)19-15/h1-8,12H,9,17H2
InChIKeyYHWGBLFFJAIACT-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

1-(1,3-benzothiazol-2-yl)-2-[4-(difluoromethyl)phenyl]ethanamine
CID 115524719
2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine
CID 43118698
1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethanamine
CID 43314623
1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine
CID 82384630
1-(1,3-benzothiazol-2-yl)-2-(3-but-1-ynylphenyl)ethanamine
CID 168913459
1-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)ethanamine
CID 43314632
1-(1,3-benzothiazol-2-yl)-2-(3-methylthiophen-2-yl)ethanamine
CID 43314618
1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine
CID 61100465
2-amino-1-(1,3-benzothiazol-2-yl)-3-phenylpropan-1-ol;hydrochloride
CID 22284169
2-(4-bromophenyl)-1-quinoxalin-2-ylethanamine
CID 107356915
1-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylethanamine
CID 79511944
2-(1-benzofuran-3-yl)-1-(1,3-benzothiazol-2-yl)ethanamine
CID 80702671

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)ethanamine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)ethanamine (CID 43314644) is 1-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)ethanamine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)ethanamine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)ethanamine is NC(Cc1ccc(Br)cc1)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)ethanamine?
The InChIKey is YHWGBLFFJAIACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2S/c16-11-7-5-10(6-8-11)9-12(17)15-18-13-3-1-2-4-14(13)19-15/h1-8,12H,9,17H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)ethanamine?
1-(1,3-benzothiazol-2-yl)-2-(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 1-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)ethanamine is sourced from PubChem (CID 43314644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).