2-[(3-fluorophenoxy)methyl]-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole

C23H17F2NO3S2 — CID 54030755

IUPAC2-[(3-fluorophenoxy)methyl]-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2nc(COc3cccc(F)c3)sc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H17F2NO3S2/c1-31(27,28)20-11-7-15(8-12-20)22-23(16-5-9-17(24)10-6-16)30-21(26-22)14-29-19-4-2-3-18(25)13-19/h2-13H,14H2,1H3
InChIKeyLFKOKRYDVJCYNU-UHFFFAOYSA-N
MW457.52 g/mol
LogP5.74
Rot. Bonds6

About 2-[(3-fluorophenoxy)methyl]-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole

2-[(3-fluorophenoxy)methyl]-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole (PubChem CID 54030755) has the molecular formula C23H17F2NO3S2 and a molecular weight of 457.52 g/mol. Its IUPAC name is 2-[(3-fluorophenoxy)methyl]-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(3-fluorophenoxy)methyl]-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole
PubChem CID54030755
Molecular FormulaC23H17F2NO3S2
Molecular Weight457.52 g/mol
Exact Mass457.06
IUPAC Name2-[(3-fluorophenoxy)methyl]-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2nc(COc3cccc(F)c3)sc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H17F2NO3S2/c1-31(27,28)20-11-7-15(8-12-20)22-23(16-5-9-17(24)10-6-16)30-21(26-22)14-29-19-4-2-3-18(25)13-19/h2-13H,14H2,1H3
InChIKeyLFKOKRYDVJCYNU-UHFFFAOYSA-N
XLogP5.74
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenoxy)methyl]-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole?
The IUPAC name of 2-[(3-fluorophenoxy)methyl]-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole (CID 54030755) is 2-[(3-fluorophenoxy)methyl]-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[(3-fluorophenoxy)methyl]-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[(3-fluorophenoxy)methyl]-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole is CS(=O)(=O)c1ccc(-c2nc(COc3cccc(F)c3)sc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(3-fluorophenoxy)methyl]-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole?
The InChIKey is LFKOKRYDVJCYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2NO3S2/c1-31(27,28)20-11-7-15(8-12-20)22-23(16-5-9-17(24)10-6-16)30-21(26-22)14-29-19-4-2-3-18(25)13-19/h2-13H,14H2,1H3.
What are the key properties of 2-[(3-fluorophenoxy)methyl]-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole?
2-[(3-fluorophenoxy)methyl]-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole has a molecular weight of 457.52 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenoxy)methyl]-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole is sourced from PubChem (CID 54030755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).