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

C21H16ClF3N2O2S — CID 16746111

IUPAC5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccc(OC(F)(F)F)cc2)=NO1
InChIInChI=1S/C21H16ClF3N2O2S/c1-12-18(30-19(26-12)14-3-7-15(22)8-4-14)20(2)11-17(27-29-20)13-5-9-16(10-6-13)28-21(23,24)25/h3-10H,11H2,1-2H3
InChIKeyVSUKHJKFPICFEG-UHFFFAOYSA-N
MW452.89 g/mol
LogP6.71
Rot. Bonds4

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

5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole (PubChem CID 16746111) has the molecular formula C21H16ClF3N2O2S and a molecular weight of 452.89 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole
PubChem CID16746111
Molecular FormulaC21H16ClF3N2O2S
Molecular Weight452.89 g/mol
Exact Mass452.06
IUPAC Name5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccc(OC(F)(F)F)cc2)=NO1
InChIInChI=1S/C21H16ClF3N2O2S/c1-12-18(30-19(26-12)14-3-7-15(22)8-4-14)20(2)11-17(27-29-20)13-5-9-16(10-6-13)28-21(23,24)25/h3-10H,11H2,1-2H3
InChIKeyVSUKHJKFPICFEG-UHFFFAOYSA-N
XLogP6.71
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.89
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Itazigrel
CID 51087
5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole
CID 16746126
5-[2-(4-chlorophenyl)-4-methyl-5-thiazolyl]-3-(3-fluorophenyl)-5-methyl-4H-isoxazole
CID 16746128
2-(4-Chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-ol
CID 81689867
2-(4-Chlorophenyl)-5-(4-methoxyphenyl)-1,3-thiazol-4-ol
CID 118719705
5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazole
CID 23723274
5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole
CID 16746036
5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-fluorophenyl)-5-methyl-4H-1,2-oxazole
CID 16746080
5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-3-phenyl-4H-1,2-oxazole
CID 23723062
3-(4-chlorophenyl)-5-[2-(4-chlorophenyl)-4-methyl-5-thiazolyl]-5-methyl-4H-isoxazole
CID 24747869
5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazole
CID 24789314
3-[4-[4-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-5-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 71463041

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole?
The IUPAC name of 5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole (CID 16746111) is 5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole.
What is the SMILES notation for 5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole?
The canonical SMILES for 5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole is Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccc(OC(F)(F)F)cc2)=NO1.
What is the InChIKey of 5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole?
The InChIKey is VSUKHJKFPICFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O2S/c1-12-18(30-19(26-12)14-3-7-15(22)8-4-14)20(2)11-17(27-29-20)13-5-9-16(10-6-13)28-21(23,24)25/h3-10H,11H2,1-2H3.
What are the key properties of 5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole?
5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole has a molecular weight of 452.89 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole is sourced from PubChem (CID 16746111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).