2-[4-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]ethanamine

C12H10BrN3S2 — CID 79534126

IUPAC2-[4-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]ethanamine
SMILESNCCc1nc(-c2nc3ccc(Br)cc3s2)cs1
InChIInChI=1S/C12H10BrN3S2/c13-7-1-2-8-10(5-7)18-12(16-8)9-6-17-11(15-9)3-4-14/h1-2,5-6H,3-4,14H2
InChIKeyYJUOZBRCOHZFHY-UHFFFAOYSA-N
MW340.27 g/mol
LogP3.68
Rot. Bonds3

About 2-[4-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]ethanamine

2-[4-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]ethanamine (PubChem CID 79534126) has the molecular formula C12H10BrN3S2 and a molecular weight of 340.27 g/mol. Its IUPAC name is 2-[4-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]ethanamine
PubChem CID79534126
Molecular FormulaC12H10BrN3S2
Molecular Weight340.27 g/mol
Exact Mass338.95
IUPAC Name2-[4-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]ethanamine
SMILESNCCc1nc(-c2nc3ccc(Br)cc3s2)cs1
InChIInChI=1S/C12H10BrN3S2/c13-7-1-2-8-10(5-7)18-12(16-8)9-6-17-11(15-9)3-4-14/h1-2,5-6H,3-4,14H2
InChIKeyYJUOZBRCOHZFHY-UHFFFAOYSA-N
XLogP3.68
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Benzothiazolemethanamine
CID 350414
2-(1,3-Benzothiazol-2-yl)ethan-1-amine
CID 4962595
Benzothiazole, 6-bromo-2-methyl-
CID 138448
6-Bromo-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-benzothiazole
CID 46885192
2-(5-Bromothiophen-2-yl)-1,3-benzothiazole
CID 2384712
4-(6-Bromo-2-benzothiazolyl)benzenamine
CID 10335228
4-(6-Bromo-2-benzothiazolyl)-N-methylbenzenamine
CID 10426074
2-(Pyrrolidin-2-yl)-1,3-benzothiazole
CID 3413972
N,N'-bis(6-bromo-1,3-benzothiazol-2-yl)ethane-1,2-diamine
CID 44441053
Benzothiazole, 2-(2-(ethylthio)-4-thiazolyl)-
CID 3051698
(2Z)-6-bromo-2-[(E)-3-(6-bromo-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole iodide
CID 118731735
(2Z)-6-bromo-2-[(E)-3-(6-bromo-3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-butyl-1,3-benzothiazole iodide
CID 118731737

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]ethanamine?
The IUPAC name of 2-[4-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]ethanamine (CID 79534126) is 2-[4-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[4-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]ethanamine?
The canonical SMILES for 2-[4-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]ethanamine is NCCc1nc(-c2nc3ccc(Br)cc3s2)cs1.
What is the InChIKey of 2-[4-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]ethanamine?
The InChIKey is YJUOZBRCOHZFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3S2/c13-7-1-2-8-10(5-7)18-12(16-8)9-6-17-11(15-9)3-4-14/h1-2,5-6H,3-4,14H2.
What are the key properties of 2-[4-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]ethanamine?
2-[4-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]ethanamine has a molecular weight of 340.27 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]ethanamine is sourced from PubChem (CID 79534126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).