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

C12H11BrN2OS — CID 116585220

IUPAC1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(4-bromophenyl)ethanone
SMILESNCc1nc(C(=O)Cc2ccc(Br)cc2)cs1
InChIInChI=1S/C12H11BrN2OS/c13-9-3-1-8(2-4-9)5-11(16)10-7-17-12(6-14)15-10/h1-4,7H,5-6,14H2
InChIKeyWWSHLJWTCQPBAL-UHFFFAOYSA-N
MW311.20 g/mol
LogP2.79
Rot. Bonds4

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

1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(4-bromophenyl)ethanone (PubChem CID 116585220) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(4-bromophenyl)ethanone
PubChem CID116585220
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(4-bromophenyl)ethanone
SMILESNCc1nc(C(=O)Cc2ccc(Br)cc2)cs1
InChIInChI=1S/C12H11BrN2OS/c13-9-3-1-8(2-4-9)5-11(16)10-7-17-12(6-14)15-10/h1-4,7H,5-6,14H2
InChIKeyWWSHLJWTCQPBAL-UHFFFAOYSA-N
XLogP2.79
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-bromo-3-pyridinyl)ethanone
CID 116585346
2-(4-bromophenyl)-1-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 105078985
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(3-bromothiophen-2-yl)ethanone
CID 116585266
2-(aminomethyl)-N-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide
CID 66377238
2-(aminomethyl)-N-[(1R)-1-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81359342
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 116585161
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-(2-bromophenyl)ethanone
CID 116585435
methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 53407511
2-(aminomethyl)-N-[[1-(4-bromophenyl)cyclobutyl]methyl]-1,3-thiazole-4-carboxamide
CID 119744788
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(3,5-dimethylphenyl)ethanone
CID 116585354
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methylpentan-1-one
CID 116585114

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(4-bromophenyl)ethanone?
The IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(4-bromophenyl)ethanone (CID 116585220) is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(4-bromophenyl)ethanone.
What is the SMILES notation for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(4-bromophenyl)ethanone?
The canonical SMILES for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(4-bromophenyl)ethanone is NCc1nc(C(=O)Cc2ccc(Br)cc2)cs1.
What is the InChIKey of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(4-bromophenyl)ethanone?
The InChIKey is WWSHLJWTCQPBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c13-9-3-1-8(2-4-9)5-11(16)10-7-17-12(6-14)15-10/h1-4,7H,5-6,14H2.
What are the key properties of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(4-bromophenyl)ethanone?
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(4-bromophenyl)ethanone has a molecular weight of 311.20 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(4-bromophenyl)ethanone is sourced from PubChem (CID 116585220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).