2-(4-methylsulfonylphenyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole

C18H14F3NO3S2 — CID 166189607

IUPAC2-(4-methylsulfonylphenyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2nc(COc3cccc(C(F)(F)F)c3)cs2)cc1
InChIInChI=1S/C18H14F3NO3S2/c1-27(23,24)16-7-5-12(6-8-16)17-22-14(11-26-17)10-25-15-4-2-3-13(9-15)18(19,20)21/h2-9,11H,10H2,1H3
InChIKeyQFOYRKJNCFQSAN-UHFFFAOYSA-N
MW413.44 g/mol
LogP4.81
Rot. Bonds5

About 2-(4-methylsulfonylphenyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole

2-(4-methylsulfonylphenyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole (PubChem CID 166189607) has the molecular formula C18H14F3NO3S2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
PubChem CID166189607
Molecular FormulaC18H14F3NO3S2
Molecular Weight413.44 g/mol
Exact Mass413.04
IUPAC Name2-(4-methylsulfonylphenyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2nc(COc3cccc(C(F)(F)F)c3)cs2)cc1
InChIInChI=1S/C18H14F3NO3S2/c1-27(23,24)16-7-5-12(6-8-16)17-22-14(11-26-17)10-25-15-4-2-3-13(9-15)18(19,20)21/h2-9,11H,10H2,1H3
InChIKeyQFOYRKJNCFQSAN-UHFFFAOYSA-N
XLogP4.81
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole
CID 51327833
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 7860078
4-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 21164311
N-[(E)-[3-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 51040617
[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]methanamine
CID 106907819
N-[[3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]hydroxylamine
CID 10497495
4-[(3-methylsulfonylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43806800
5-(3,4-dichlorophenyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole
CID 1484778
N-(3-methylphenyl)-N-[4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]acetamide
CID 16611297
O-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]hydroxylamine
CID 67132095
3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]butanoic acid
CID 70842742
N-[3-[[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 14479967

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
The IUPAC name of 2-(4-methylsulfonylphenyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole (CID 166189607) is 2-(4-methylsulfonylphenyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole is CS(=O)(=O)c1ccc(-c2nc(COc3cccc(C(F)(F)F)c3)cs2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
The InChIKey is QFOYRKJNCFQSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3S2/c1-27(23,24)16-7-5-12(6-8-16)17-22-14(11-26-17)10-25-15-4-2-3-13(9-15)18(19,20)21/h2-9,11H,10H2,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
2-(4-methylsulfonylphenyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole has a molecular weight of 413.44 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 166189607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).