1-(4-amino-3-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone

C13H13BrN2OS — CID 116582034

IUPAC1-(4-amino-3-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
SMILESCc1nc(CC(=O)c2ccc(N)c(Br)c2)sc1C
InChIInChI=1S/C13H13BrN2OS/c1-7-8(2)18-13(16-7)6-12(17)9-3-4-11(15)10(14)5-9/h3-5H,6,15H2,1-2H3
InChIKeyYSPUFFHGIDQOQS-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.53
Rot. Bonds3

About 1-(4-amino-3-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone

1-(4-amino-3-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone (PubChem CID 116582034) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 1-(4-amino-3-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-amino-3-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
PubChem CID116582034
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name1-(4-amino-3-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
SMILESCc1nc(CC(=O)c2ccc(N)c(Br)c2)sc1C
InChIInChI=1S/C13H13BrN2OS/c1-7-8(2)18-13(16-7)6-12(17)9-3-4-11(15)10(14)5-9/h3-5H,6,15H2,1-2H3
InChIKeyYSPUFFHGIDQOQS-UHFFFAOYSA-N
XLogP3.53
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-fluorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
CID 82810356
1-(4-amino-2-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
CID 112736182
1-[2-(aminomethyl)-4-pyridinyl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
CID 116601831
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-methoxy-4-methylphenyl)ethanone
CID 115789520
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-phenylethanone;hydrobromide
CID 174879579
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 115789519
1-(3-aminonaphthalen-2-yl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
CID 116560381
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 115789396
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)ethanone
CID 115789501
1-(4-amino-3-bromophenyl)but-3-yn-1-one
CID 116581965
1-(4-amino-3-methylphenyl)-2-(5-bromothiophen-2-yl)ethanone
CID 116553879
1-(2,3-dimethylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
CID 115789426

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone?
The IUPAC name of 1-(4-amino-3-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone (CID 116582034) is 1-(4-amino-3-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 1-(4-amino-3-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 1-(4-amino-3-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone is Cc1nc(CC(=O)c2ccc(N)c(Br)c2)sc1C.
What is the InChIKey of 1-(4-amino-3-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone?
The InChIKey is YSPUFFHGIDQOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-7-8(2)18-13(16-7)6-12(17)9-3-4-11(15)10(14)5-9/h3-5H,6,15H2,1-2H3.
What are the key properties of 1-(4-amino-3-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone?
1-(4-amino-3-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone has a molecular weight of 325.23 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 116582034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).