3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-one

C16H9Br2F2NO3S2 — CID 18754679

IUPAC3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-one
SMILESCS(=O)(=O)c1cc(F)c(-c2csc(=O)n2-c2ccc(Br)c(Br)c2)cc1F
InChIInChI=1S/C16H9Br2F2NO3S2/c1-26(23,24)15-6-12(19)9(5-13(15)20)14-7-25-16(22)21(14)8-2-3-10(17)11(18)4-8/h2-7H,1H3
InChIKeyAYMJOFNPSSKJCD-UHFFFAOYSA-N
MW525.19 g/mol
LogP4.77
Rot. Bonds3

About 3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-one

3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-one (PubChem CID 18754679) has the molecular formula C16H9Br2F2NO3S2 and a molecular weight of 525.19 g/mol. Its IUPAC name is 3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-one
PubChem CID18754679
Molecular FormulaC16H9Br2F2NO3S2
Molecular Weight525.19 g/mol
Exact Mass522.84
IUPAC Name3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-one
SMILESCS(=O)(=O)c1cc(F)c(-c2csc(=O)n2-c2ccc(Br)c(Br)c2)cc1F
InChIInChI=1S/C16H9Br2F2NO3S2/c1-26(23,24)15-6-12(19)9(5-13(15)20)14-7-25-16(22)21(14)8-2-3-10(17)11(18)4-8/h2-7H,1H3
InChIKeyAYMJOFNPSSKJCD-UHFFFAOYSA-N
XLogP4.77
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.19
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-thiazol-3-yl]benzonitrile
CID 18754706
2,5-difluoro-4-[3-(4-fluorophenyl)-2-oxo-1,3-thiazol-4-yl]benzenesulfonamide
CID 22746702
4-[3-(3,5-difluorophenyl)-2-oxo-1,3-thiazol-4-yl]-2,5-difluorobenzenesulfonamide
CID 22746727
4-[3-(3,4-dibromophenyl)-2-oxo-1,3-oxazol-4-yl]-2,5-difluorobenzenesulfonamide
CID 22746284
3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22746311
3-(difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-1-(3-fluoro-4-methylphenyl)pyrazole
CID 22745819
4-[3-(4-bromophenyl)-2-oxo-1,3-oxazol-4-yl]-2,5-difluorobenzenesulfonamide
CID 22745615
1-(3,4-dichlorophenyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
CID 22746898
1-cyclopentyl-3-(difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)pyrazole
CID 10292908
3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one
CID 18754620
2,5-difluoro-4-[3-(3-fluorophenyl)-2-oxo-1,3-oxazol-4-yl]benzenesulfonamide
CID 22745756
3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfonylphenyl)thiophene
CID 18183344

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-one?
The IUPAC name of 3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-one (CID 18754679) is 3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-one.
What is the SMILES notation for 3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-one?
The canonical SMILES for 3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-one is CS(=O)(=O)c1cc(F)c(-c2csc(=O)n2-c2ccc(Br)c(Br)c2)cc1F.
What is the InChIKey of 3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-one?
The InChIKey is AYMJOFNPSSKJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Br2F2NO3S2/c1-26(23,24)15-6-12(19)9(5-13(15)20)14-7-25-16(22)21(14)8-2-3-10(17)11(18)4-8/h2-7H,1H3.
What are the key properties of 3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-one?
3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-one has a molecular weight of 525.19 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-one is sourced from PubChem (CID 18754679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).