4-[4-[1-(3-fluoro-4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylphenyl]-1,3-thiazole

C21H15F4N3O2S2 — CID 22316891

IUPAC4-[4-[1-(3-fluoro-4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylphenyl]-1,3-thiazole
SMILESCc1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)c(F)c2)ccc1-c1cscn1
InChIInChI=1S/C21H15F4N3O2S2/c1-12-7-13(3-5-15(12)17-10-31-11-26-17)20-27-19(21(23,24)25)9-28(20)14-4-6-18(16(22)8-14)32(2,29)30/h3-11H,1-2H3
InChIKeyNLGKRYBYCJHZBP-UHFFFAOYSA-N
MW481.50 g/mol
LogP5.53
Rot. Bonds4

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

4-[4-[1-(3-fluoro-4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylphenyl]-1,3-thiazole (PubChem CID 22316891) has the molecular formula C21H15F4N3O2S2 and a molecular weight of 481.50 g/mol. Its IUPAC name is 4-[4-[1-(3-fluoro-4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylphenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[4-[1-(3-fluoro-4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylphenyl]-1,3-thiazole
PubChem CID22316891
Molecular FormulaC21H15F4N3O2S2
Molecular Weight481.50 g/mol
Exact Mass481.05
IUPAC Name4-[4-[1-(3-fluoro-4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylphenyl]-1,3-thiazole
SMILESCc1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)c(F)c2)ccc1-c1cscn1
InChIInChI=1S/C21H15F4N3O2S2/c1-12-7-13(3-5-15(12)17-10-31-11-26-17)20-27-19(21(23,24)25)9-28(20)14-4-6-18(16(22)8-14)32(2,29)30/h3-11H,1-2H3
InChIKeyNLGKRYBYCJHZBP-UHFFFAOYSA-N
XLogP5.53
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(3-fluoro-4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylphenyl]-1,3-thiazole?
The IUPAC name of 4-[4-[1-(3-fluoro-4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylphenyl]-1,3-thiazole (CID 22316891) is 4-[4-[1-(3-fluoro-4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylphenyl]-1,3-thiazole.
What is the SMILES notation for 4-[4-[1-(3-fluoro-4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylphenyl]-1,3-thiazole?
The canonical SMILES for 4-[4-[1-(3-fluoro-4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylphenyl]-1,3-thiazole is Cc1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)c(F)c2)ccc1-c1cscn1.
What is the InChIKey of 4-[4-[1-(3-fluoro-4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylphenyl]-1,3-thiazole?
The InChIKey is NLGKRYBYCJHZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O2S2/c1-12-7-13(3-5-15(12)17-10-31-11-26-17)20-27-19(21(23,24)25)9-28(20)14-4-6-18(16(22)8-14)32(2,29)30/h3-11H,1-2H3.
What are the key properties of 4-[4-[1-(3-fluoro-4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylphenyl]-1,3-thiazole?
4-[4-[1-(3-fluoro-4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylphenyl]-1,3-thiazole has a molecular weight of 481.50 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(3-fluoro-4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylphenyl]-1,3-thiazole is sourced from PubChem (CID 22316891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).