1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromothiophen-2-yl)ethanone

C11H11BrN2OS2 — CID 116585831

IUPAC1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromothiophen-2-yl)ethanone
SMILESCC(N)c1nc(C(=O)Cc2cc(Br)cs2)cs1
InChIInChI=1S/C11H11BrN2OS2/c1-6(13)11-14-9(5-17-11)10(15)3-8-2-7(12)4-16-8/h2,4-6H,3,13H2,1H3
InChIKeyHLMHJWHBYAYQMD-UHFFFAOYSA-N
MW331.26 g/mol
LogP3.41
Rot. Bonds4

About 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromothiophen-2-yl)ethanone

1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromothiophen-2-yl)ethanone (PubChem CID 116585831) has the molecular formula C11H11BrN2OS2 and a molecular weight of 331.26 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromothiophen-2-yl)ethanone
PubChem CID116585831
Molecular FormulaC11H11BrN2OS2
Molecular Weight331.26 g/mol
Exact Mass329.95
IUPAC Name1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromothiophen-2-yl)ethanone
SMILESCC(N)c1nc(C(=O)Cc2cc(Br)cs2)cs1
InChIInChI=1S/C11H11BrN2OS2/c1-6(13)11-14-9(5-17-11)10(15)3-8-2-7(12)4-16-8/h2,4-6H,3,13H2,1H3
InChIKeyHLMHJWHBYAYQMD-UHFFFAOYSA-N
XLogP3.41
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromothiophen-2-yl)-1-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 105092482
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-5-methoxyphenyl)ethanone
CID 116585868
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-tert-butylphenyl)ethanone
CID 116585793
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(3-fluorophenyl)ethanone
CID 116585635
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116585874
2-(1-aminoethyl)-N-hydroxy-1,3-thiazole-4-carboxamide
CID 66389377
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-amino-3-pyridinyl)ethanone
CID 116585729
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]heptan-1-one
CID 116585789
2-(1-aminoethyl)-N-(2,4,6-tribromophenyl)-1,3-thiazole-4-carboxamide
CID 66374781
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 116585639
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(oxan-4-yl)ethanone
CID 116585794
2-(1-aminoethyl)-N-(4-bromophenyl)-1,3-thiazole-4-carboxamide
CID 66374568

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromothiophen-2-yl)ethanone?
The IUPAC name of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromothiophen-2-yl)ethanone (CID 116585831) is 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromothiophen-2-yl)ethanone.
What is the SMILES notation for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromothiophen-2-yl)ethanone?
The canonical SMILES for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromothiophen-2-yl)ethanone is CC(N)c1nc(C(=O)Cc2cc(Br)cs2)cs1.
What is the InChIKey of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromothiophen-2-yl)ethanone?
The InChIKey is HLMHJWHBYAYQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2OS2/c1-6(13)11-14-9(5-17-11)10(15)3-8-2-7(12)4-16-8/h2,4-6H,3,13H2,1H3.
What are the key properties of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromothiophen-2-yl)ethanone?
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromothiophen-2-yl)ethanone has a molecular weight of 331.26 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromothiophen-2-yl)ethanone is sourced from PubChem (CID 116585831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).