5-methyl-3-phenyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole

C22H17F3N2O3S2 — CID 2742509

IUPAC5-methyl-3-phenyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole
SMILESCc1onc(-c2ccccc2)c1-c1csc(CS(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H17F3N2O3S2/c1-14-20(21(27-30-14)16-7-3-2-4-8-16)18-11-31-19(26-18)13-32(28,29)12-15-6-5-9-17(10-15)22(23,24)25/h2-11H,12-13H2,1H3
InChIKeyTYLDLUFHZXYMHV-UHFFFAOYSA-N
MW478.52 g/mol
LogP5.91
Rot. Bonds6

About 5-methyl-3-phenyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole

5-methyl-3-phenyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole (PubChem CID 2742509) has the molecular formula C22H17F3N2O3S2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 5-methyl-3-phenyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-phenyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole
PubChem CID2742509
Molecular FormulaC22H17F3N2O3S2
Molecular Weight478.52 g/mol
Exact Mass478.06
IUPAC Name5-methyl-3-phenyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole
SMILESCc1onc(-c2ccccc2)c1-c1csc(CS(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H17F3N2O3S2/c1-14-20(21(27-30-14)16-7-3-2-4-8-16)18-11-31-19(26-18)13-32(28,29)12-15-6-5-9-17(10-15)22(23,24)25/h2-11H,12-13H2,1H3
InChIKeyTYLDLUFHZXYMHV-UHFFFAOYSA-N
XLogP5.91
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-phenyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-phenyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole (CID 2742509) is 5-methyl-3-phenyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-phenyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-phenyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole is Cc1onc(-c2ccccc2)c1-c1csc(CS(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 5-methyl-3-phenyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole?
The InChIKey is TYLDLUFHZXYMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3S2/c1-14-20(21(27-30-14)16-7-3-2-4-8-16)18-11-31-19(26-18)13-32(28,29)12-15-6-5-9-17(10-15)22(23,24)25/h2-11H,12-13H2,1H3.
What are the key properties of 5-methyl-3-phenyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole?
5-methyl-3-phenyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole has a molecular weight of 478.52 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-phenyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole is sourced from PubChem (CID 2742509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).