4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-4-(trifluoromethyl)phenyl]-5H-1,3-oxazole

C19H18F3NO2S — CID 138550857

IUPAC4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-4-(trifluoromethyl)phenyl]-5H-1,3-oxazole
SMILESCc1ccc(S(=O)c2cc(C(F)(F)F)ccc2C2=NC(C)(C)CO2)cc1
InChIInChI=1S/C19H18F3NO2S/c1-12-4-7-14(8-5-12)26(24)16-10-13(19(20,21)22)6-9-15(16)17-23-18(2,3)11-25-17/h4-10H,11H2,1-3H3
InChIKeyHQIDUFBGTJLORJ-UHFFFAOYSA-N
MW381.42 g/mol
LogP4.74
Rot. Bonds3

About 4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-4-(trifluoromethyl)phenyl]-5H-1,3-oxazole

4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-4-(trifluoromethyl)phenyl]-5H-1,3-oxazole (PubChem CID 138550857) has the molecular formula C19H18F3NO2S and a molecular weight of 381.42 g/mol. Its IUPAC name is 4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-4-(trifluoromethyl)phenyl]-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-4-(trifluoromethyl)phenyl]-5H-1,3-oxazole
PubChem CID138550857
Molecular FormulaC19H18F3NO2S
Molecular Weight381.42 g/mol
Exact Mass381.10
IUPAC Name4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-4-(trifluoromethyl)phenyl]-5H-1,3-oxazole
SMILESCc1ccc(S(=O)c2cc(C(F)(F)F)ccc2C2=NC(C)(C)CO2)cc1
InChIInChI=1S/C19H18F3NO2S/c1-12-4-7-14(8-5-12)26(24)16-10-13(19(20,21)22)6-9-15(16)17-23-18(2,3)11-25-17/h4-10H,11H2,1-3H3
InChIKeyHQIDUFBGTJLORJ-UHFFFAOYSA-N
XLogP4.74
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-4-(trifluoromethyl)phenyl]-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-4-(trifluoromethyl)phenyl]-5H-1,3-oxazole (CID 138550857) is 4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-4-(trifluoromethyl)phenyl]-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-4-(trifluoromethyl)phenyl]-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-4-(trifluoromethyl)phenyl]-5H-1,3-oxazole is Cc1ccc(S(=O)c2cc(C(F)(F)F)ccc2C2=NC(C)(C)CO2)cc1.
What is the InChIKey of 4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-4-(trifluoromethyl)phenyl]-5H-1,3-oxazole?
The InChIKey is HQIDUFBGTJLORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO2S/c1-12-4-7-14(8-5-12)26(24)16-10-13(19(20,21)22)6-9-15(16)17-23-18(2,3)11-25-17/h4-10H,11H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-4-(trifluoromethyl)phenyl]-5H-1,3-oxazole?
4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-4-(trifluoromethyl)phenyl]-5H-1,3-oxazole has a molecular weight of 381.42 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-4-(trifluoromethyl)phenyl]-5H-1,3-oxazole is sourced from PubChem (CID 138550857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).