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

C13H13BrN2OS — CID 116585435

IUPAC1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromophenyl)ethanone
SMILESNCCc1nc(C(=O)Cc2ccccc2Br)cs1
InChIInChI=1S/C13H13BrN2OS/c14-10-4-2-1-3-9(10)7-12(17)11-8-18-13(16-11)5-6-15/h1-4,8H,5-7,15H2
InChIKeyQGFZZFFGQUTVDH-UHFFFAOYSA-N
MW325.23 g/mol
LogP2.83
Rot. Bonds5

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

1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromophenyl)ethanone (PubChem CID 116585435) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromophenyl)ethanone
PubChem CID116585435
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromophenyl)ethanone
SMILESNCCc1nc(C(=O)Cc2ccccc2Br)cs1
InChIInChI=1S/C13H13BrN2OS/c14-10-4-2-1-3-9(10)7-12(17)11-8-18-13(16-11)5-6-15/h1-4,8H,5-7,15H2
InChIKeyQGFZZFFGQUTVDH-UHFFFAOYSA-N
XLogP2.83
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-3-fluorophenyl)ethanone
CID 116585568
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2,6-dimethylphenyl)ethanone
CID 116585460
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-thiophen-3-ylethanone
CID 116585550
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(3,5-dimethylphenyl)ethanone
CID 116585354
(2-chlorophenyl)methyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate
CID 66372721
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(3-bromothiophen-2-yl)ethanone
CID 116585266
2-(2-aminoethyl)-N-[2-(2-fluorophenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120618131
2-(2-aminoethyl)-N-[[1-(2-bromophenyl)cyclopropyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120635450
2-(2-aminoethyl)-N-[2-methyl-1-(2-methylphenyl)propan-2-yl]-1,3-thiazole-4-carboxamide
CID 120630938
2-(2-aminoethyl)-N-[(2-fluorophenyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 66388082
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]pent-4-yn-1-one
CID 116585557
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(4-bromophenyl)ethanone
CID 116585220

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromophenyl)ethanone?
The IUPAC name of 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromophenyl)ethanone (CID 116585435) is 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromophenyl)ethanone.
What is the SMILES notation for 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromophenyl)ethanone?
The canonical SMILES for 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromophenyl)ethanone is NCCc1nc(C(=O)Cc2ccccc2Br)cs1.
What is the InChIKey of 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromophenyl)ethanone?
The InChIKey is QGFZZFFGQUTVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c14-10-4-2-1-3-9(10)7-12(17)11-8-18-13(16-11)5-6-15/h1-4,8H,5-7,15H2.
What are the key properties of 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromophenyl)ethanone?
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromophenyl)ethanone has a molecular weight of 325.23 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromophenyl)ethanone is sourced from PubChem (CID 116585435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).