3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-thiazol-3-yl]benzonitrile

C17H10F2N2O3S2 — CID 18754706

IUPAC3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-thiazol-3-yl]benzonitrile
SMILESCS(=O)(=O)c1cc(F)c(-c2csc(=O)n2-c2cccc(C#N)c2)cc1F
InChIInChI=1S/C17H10F2N2O3S2/c1-26(23,24)16-7-13(18)12(6-14(16)19)15-9-25-17(22)21(15)11-4-2-3-10(5-11)8-20/h2-7,9H,1H3
InChIKeyXPYDWMNQINMXKR-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.12
Rot. Bonds3

About 3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-thiazol-3-yl]benzonitrile

3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-thiazol-3-yl]benzonitrile (PubChem CID 18754706) has the molecular formula C17H10F2N2O3S2 and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-thiazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-thiazol-3-yl]benzonitrile
PubChem CID18754706
Molecular FormulaC17H10F2N2O3S2
Molecular Weight392.41 g/mol
Exact Mass392.01
IUPAC Name3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-thiazol-3-yl]benzonitrile
SMILESCS(=O)(=O)c1cc(F)c(-c2csc(=O)n2-c2cccc(C#N)c2)cc1F
InChIInChI=1S/C17H10F2N2O3S2/c1-26(23,24)16-7-13(18)12(6-14(16)19)15-9-25-17(22)21(15)11-4-2-3-10(5-11)8-20/h2-7,9H,1H3
InChIKeyXPYDWMNQINMXKR-UHFFFAOYSA-N
XLogP3.12
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-thiazol-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-difluoro-4-[3-(4-fluorophenyl)-2-oxo-1,3-thiazol-4-yl]benzenesulfonamide
CID 22746702
3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile
CID 22745718
3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile
CID 71417733
2,5-difluoro-4-[3-(3-fluorophenyl)-2-oxo-1,3-oxazol-4-yl]benzenesulfonamide
CID 22745756
3-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile
CID 112598512
3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile
CID 172914670
4-[4-(3-cyanophenyl)thiophen-3-yl]-2-fluorobenzenesulfonamide
CID 139972086
3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzonitrile
CID 4224794
3-[3-tert-butyl-5-(2,3,4-trifluorophenyl)pyrazol-1-yl]benzonitrile
CID 91150692
3-(difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-1-(3-fluoro-4-methylphenyl)pyrazole
CID 22745819
3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]benzonitrile
CID 90235841
3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one
CID 18754620

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-thiazol-3-yl]benzonitrile?
The IUPAC name of 3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-thiazol-3-yl]benzonitrile (CID 18754706) is 3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-thiazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-thiazol-3-yl]benzonitrile?
The canonical SMILES for 3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-thiazol-3-yl]benzonitrile is CS(=O)(=O)c1cc(F)c(-c2csc(=O)n2-c2cccc(C#N)c2)cc1F.
What is the InChIKey of 3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-thiazol-3-yl]benzonitrile?
The InChIKey is XPYDWMNQINMXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2N2O3S2/c1-26(23,24)16-7-13(18)12(6-14(16)19)15-9-25-17(22)21(15)11-4-2-3-10(5-11)8-20/h2-7,9H,1H3.
What are the key properties of 3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-thiazol-3-yl]benzonitrile?
3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-thiazol-3-yl]benzonitrile has a molecular weight of 392.41 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-thiazol-3-yl]benzonitrile is sourced from PubChem (CID 18754706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).