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

C21H17F3N2O2S — CID 16746036

IUPAC5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole
SMILESCc1nc(-c2ccccc2)sc1C1(C)CC(c2ccc(OC(F)(F)F)cc2)=NO1
InChIInChI=1S/C21H17F3N2O2S/c1-13-18(29-19(25-13)15-6-4-3-5-7-15)20(2)12-17(26-28-20)14-8-10-16(11-9-14)27-21(22,23)24/h3-11H,12H2,1-2H3
InChIKeyIMBUGPIFBRPWEL-UHFFFAOYSA-N
MW418.44 g/mol
LogP6.06
Rot. Bonds4

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

5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole (PubChem CID 16746036) has the molecular formula C21H17F3N2O2S and a molecular weight of 418.44 g/mol. Its IUPAC name is 5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole
PubChem CID16746036
Molecular FormulaC21H17F3N2O2S
Molecular Weight418.44 g/mol
Exact Mass418.10
IUPAC Name5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole
SMILESCc1nc(-c2ccccc2)sc1C1(C)CC(c2ccc(OC(F)(F)F)cc2)=NO1
InChIInChI=1S/C21H17F3N2O2S/c1-13-18(29-19(25-13)15-6-4-3-5-7-15)20(2)12-17(26-28-20)14-8-10-16(11-9-14)27-21(22,23)24/h3-11H,12H2,1-2H3
InChIKeyIMBUGPIFBRPWEL-UHFFFAOYSA-N
XLogP6.06
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole?
The IUPAC name of 5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole (CID 16746036) is 5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole.
What is the SMILES notation for 5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole?
The canonical SMILES for 5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole is Cc1nc(-c2ccccc2)sc1C1(C)CC(c2ccc(OC(F)(F)F)cc2)=NO1.
What is the InChIKey of 5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole?
The InChIKey is IMBUGPIFBRPWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2S/c1-13-18(29-19(25-13)15-6-4-3-5-7-15)20(2)12-17(26-28-20)14-8-10-16(11-9-14)27-21(22,23)24/h3-11H,12H2,1-2H3.
What are the key properties of 5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole?
5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole has a molecular weight of 418.44 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole is sourced from PubChem (CID 16746036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).