1-(3-bromo-4-fluorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone

C13H11BrFNOS — CID 82810356

IUPAC1-(3-bromo-4-fluorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
SMILESCc1nc(CC(=O)c2ccc(F)c(Br)c2)sc1C
InChIInChI=1S/C13H11BrFNOS/c1-7-8(2)18-13(16-7)6-12(17)9-3-4-11(15)10(14)5-9/h3-5H,6H2,1-2H3
InChIKeyJKMFQUKORXILLC-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.09
Rot. Bonds3

About 1-(3-bromo-4-fluorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone

1-(3-bromo-4-fluorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone (PubChem CID 82810356) has the molecular formula C13H11BrFNOS and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
PubChem CID82810356
Molecular FormulaC13H11BrFNOS
Molecular Weight328.21 g/mol
Exact Mass326.97
IUPAC Name1-(3-bromo-4-fluorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
SMILESCc1nc(CC(=O)c2ccc(F)c(Br)c2)sc1C
InChIInChI=1S/C13H11BrFNOS/c1-7-8(2)18-13(16-7)6-12(17)9-3-4-11(15)10(14)5-9/h3-5H,6H2,1-2H3
InChIKeyJKMFQUKORXILLC-UHFFFAOYSA-N
XLogP4.09
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-amino-3-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
CID 116582034
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-(3-methoxy-4-methylphenyl)ethanone
CID 115789520
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 115789519
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-phenylethanone;hydrobromide
CID 174879579
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-(4-methylsulfonylphenyl)ethanone
CID 115789501
1-(4-amino-2-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
CID 112736182
1-(3-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethanone
CID 82809288
1-(3-bromo-4-fluorophenyl)-2-(3-bromothiophen-2-yl)ethanone
CID 82808650
1-(3-bromo-4-fluorophenyl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 114854275
1-(3-bromo-4-fluorophenyl)-2-(2,4-dichlorophenyl)ethanone
CID 81467093

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone (CID 82810356) is 1-(3-bromo-4-fluorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone is Cc1nc(CC(=O)c2ccc(F)c(Br)c2)sc1C.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone?
The InChIKey is JKMFQUKORXILLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNOS/c1-7-8(2)18-13(16-7)6-12(17)9-3-4-11(15)10(14)5-9/h3-5H,6H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone?
1-(3-bromo-4-fluorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone has a molecular weight of 328.21 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 82810356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).