1-[5-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one

C20H16F3NO3S2 — CID 58198413

IUPAC1-[5-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one
SMILESCC(C)(C(=O)Cc1ncc(-c2ccc(F)c(F)c2)s1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H16F3NO3S2/c1-20(2,29(26,27)14-6-4-13(21)5-7-14)18(25)10-19-24-11-17(28-19)12-3-8-15(22)16(23)9-12/h3-9,11H,10H2,1-2H3
InChIKeyQIOZJDMEXOXVHS-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.59
Rot. Bonds6

About 1-[5-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one

1-[5-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one (PubChem CID 58198413) has the molecular formula C20H16F3NO3S2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 1-[5-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[5-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one
PubChem CID58198413
Molecular FormulaC20H16F3NO3S2
Molecular Weight439.48 g/mol
Exact Mass439.05
IUPAC Name1-[5-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one
SMILESCC(C)(C(=O)Cc1ncc(-c2ccc(F)c(F)c2)s1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H16F3NO3S2/c1-20(2,29(26,27)14-6-4-13(21)5-7-14)18(25)10-19-24-11-17(28-19)12-3-8-15(22)16(23)9-12/h3-9,11H,10H2,1-2H3
InChIKeyQIOZJDMEXOXVHS-UHFFFAOYSA-N
XLogP4.59
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone
CID 118217913
2-(4-Fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
CID 54094069
5-(3,5-Difluorophenyl)-2-(3-methylsulfonylphenyl)-1,3-thiazole
CID 57049494
2,2,2-Trifluoro-1-[2-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]ethanone
CID 57579707
3-(4-Fluorophenyl)sulfonyl-1-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutan-2-one
CID 58198366
2-(5-Tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone
CID 58198530
2-(4-fluorophenyl)sulfonyl-N-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide
CID 59662673
2,2,2-Trifluoro-1-[2-(2-methylphenyl)sulfonyl-1,3-thiazol-5-yl]ethanone
CID 68941844
1-[5-(4-Fluorophenyl)-1,3-thiazol-2-yl]propan-1-one
CID 89465890
1-[5-(4-Fluorophenyl)-1,3-thiazol-2-yl]propan-2-one
CID 89477929
N-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 89665026
N-propan-2-yl-2-[5-[4-(3,3,3-trifluoropropylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 118302034

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one?
The IUPAC name of 1-[5-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one (CID 58198413) is 1-[5-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one.
What is the SMILES notation for 1-[5-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one?
The canonical SMILES for 1-[5-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one is CC(C)(C(=O)Cc1ncc(-c2ccc(F)c(F)c2)s1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[5-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one?
The InChIKey is QIOZJDMEXOXVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3S2/c1-20(2,29(26,27)14-6-4-13(21)5-7-14)18(25)10-19-24-11-17(28-19)12-3-8-15(22)16(23)9-12/h3-9,11H,10H2,1-2H3.
What are the key properties of 1-[5-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one?
1-[5-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one has a molecular weight of 439.48 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one is sourced from PubChem (CID 58198413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).