4-[4-[2-(3-fluoro-4-methylsulfonylphenyl)-5-methylpyrrol-1-yl]-2-methylphenyl]-1,3-thiazole

C22H19FN2O2S2 — CID 22316693

IUPAC4-[4-[2-(3-fluoro-4-methylsulfonylphenyl)-5-methylpyrrol-1-yl]-2-methylphenyl]-1,3-thiazole
SMILESCc1cc(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)c(F)c2)ccc1-c1cscn1
InChIInChI=1S/C22H19FN2O2S2/c1-14-10-17(6-7-18(14)20-12-28-13-24-20)25-15(2)4-8-21(25)16-5-9-22(19(23)11-16)29(3,26)27/h4-13H,1-3H3
InChIKeyWEABZQUXQSLPJY-UHFFFAOYSA-N
MW426.54 g/mol
LogP5.43
Rot. Bonds4

About 4-[4-[2-(3-fluoro-4-methylsulfonylphenyl)-5-methylpyrrol-1-yl]-2-methylphenyl]-1,3-thiazole

4-[4-[2-(3-fluoro-4-methylsulfonylphenyl)-5-methylpyrrol-1-yl]-2-methylphenyl]-1,3-thiazole (PubChem CID 22316693) has the molecular formula C22H19FN2O2S2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 4-[4-[2-(3-fluoro-4-methylsulfonylphenyl)-5-methylpyrrol-1-yl]-2-methylphenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[4-[2-(3-fluoro-4-methylsulfonylphenyl)-5-methylpyrrol-1-yl]-2-methylphenyl]-1,3-thiazole
PubChem CID22316693
Molecular FormulaC22H19FN2O2S2
Molecular Weight426.54 g/mol
Exact Mass426.09
IUPAC Name4-[4-[2-(3-fluoro-4-methylsulfonylphenyl)-5-methylpyrrol-1-yl]-2-methylphenyl]-1,3-thiazole
SMILESCc1cc(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)c(F)c2)ccc1-c1cscn1
InChIInChI=1S/C22H19FN2O2S2/c1-14-10-17(6-7-18(14)20-12-28-13-24-20)25-15(2)4-8-21(25)16-5-9-22(19(23)11-16)29(3,26)27/h4-13H,1-3H3
InChIKeyWEABZQUXQSLPJY-UHFFFAOYSA-N
XLogP5.43
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

4-[6-(3-fluoro-4-methylsulfonylphenyl)-2,3-dimethylphenyl]-1,3-thiazole
CID 173279631
2-(3-fluoro-4-methylsulfonylphenyl)-1-[4-(furan-2-yl)phenyl]-5-methylpyrrole
CID 15908401
5-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-4-[4-(1,3-thiazol-4-yl)phenyl]-1,3-oxazole
CID 22316677
2-fluoro-4-[5-[4-(1,3-thiazol-4-yl)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22316974
4-[5-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide
CID 22316830
3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfonylphenyl)thiophene
CID 18183344
3-(3,5-difluorophenyl)-4-(3-fluoro-4-methylsulfonylphenyl)thiophene
CID 18183335
3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]thiophene
CID 18183374
1-[3-methyl-4-(1,3-thiazol-4-yl)phenyl]ethanone
CID 22313835
2-methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole
CID 10663833
1-(3-fluoro-4-methylsulfonylphenyl)piperazine
CID 69037581
1-(4-bromo-3-fluorophenyl)-2,5-dimethylpyrrole
CID 65436413

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-fluoro-4-methylsulfonylphenyl)-5-methylpyrrol-1-yl]-2-methylphenyl]-1,3-thiazole?
The IUPAC name of 4-[4-[2-(3-fluoro-4-methylsulfonylphenyl)-5-methylpyrrol-1-yl]-2-methylphenyl]-1,3-thiazole (CID 22316693) is 4-[4-[2-(3-fluoro-4-methylsulfonylphenyl)-5-methylpyrrol-1-yl]-2-methylphenyl]-1,3-thiazole.
What is the SMILES notation for 4-[4-[2-(3-fluoro-4-methylsulfonylphenyl)-5-methylpyrrol-1-yl]-2-methylphenyl]-1,3-thiazole?
The canonical SMILES for 4-[4-[2-(3-fluoro-4-methylsulfonylphenyl)-5-methylpyrrol-1-yl]-2-methylphenyl]-1,3-thiazole is Cc1cc(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)c(F)c2)ccc1-c1cscn1.
What is the InChIKey of 4-[4-[2-(3-fluoro-4-methylsulfonylphenyl)-5-methylpyrrol-1-yl]-2-methylphenyl]-1,3-thiazole?
The InChIKey is WEABZQUXQSLPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2S2/c1-14-10-17(6-7-18(14)20-12-28-13-24-20)25-15(2)4-8-21(25)16-5-9-22(19(23)11-16)29(3,26)27/h4-13H,1-3H3.
What are the key properties of 4-[4-[2-(3-fluoro-4-methylsulfonylphenyl)-5-methylpyrrol-1-yl]-2-methylphenyl]-1,3-thiazole?
4-[4-[2-(3-fluoro-4-methylsulfonylphenyl)-5-methylpyrrol-1-yl]-2-methylphenyl]-1,3-thiazole has a molecular weight of 426.54 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3-fluoro-4-methylsulfonylphenyl)-5-methylpyrrol-1-yl]-2-methylphenyl]-1,3-thiazole is sourced from PubChem (CID 22316693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).