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

C19H18F3NO2S — CID 146169073

IUPAC4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-5-(trifluoromethyl)phenyl]-5H-1,3-oxazole
SMILESCc1ccc(S(=O)c2ccc(C(F)(F)F)cc2C2=NC(C)(C)CO2)cc1
InChIInChI=1S/C19H18F3NO2S/c1-12-4-7-14(8-5-12)26(24)16-9-6-13(19(20,21)22)10-15(16)17-23-18(2,3)11-25-17/h4-10H,11H2,1-3H3
InChIKeyFNUWYDRUAICZGP-UHFFFAOYSA-N
MW381.42 g/mol
LogP4.74
Rot. Bonds3

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

4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-5-(trifluoromethyl)phenyl]-5H-1,3-oxazole (PubChem CID 146169073) 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-5-(trifluoromethyl)phenyl]-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-5-(trifluoromethyl)phenyl]-5H-1,3-oxazole
PubChem CID146169073
Molecular FormulaC19H18F3NO2S
Molecular Weight381.42 g/mol
Exact Mass381.10
IUPAC Name4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-5-(trifluoromethyl)phenyl]-5H-1,3-oxazole
SMILESCc1ccc(S(=O)c2ccc(C(F)(F)F)cc2C2=NC(C)(C)CO2)cc1
InChIInChI=1S/C19H18F3NO2S/c1-12-4-7-14(8-5-12)26(24)16-9-6-13(19(20,21)22)10-15(16)17-23-18(2,3)11-25-17/h4-10H,11H2,1-3H3
InChIKeyFNUWYDRUAICZGP-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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Related Compounds

(4S)-2-[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 15259252
(4S)-2-[2-(4-methylphenyl)sulfinylphenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 21626135
(4S)-4-tert-butyl-2-[4-fluoro-2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole
CID 102365272
(4S)-4-tert-butyl-2-[4-fluoro-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 166448388
(4S)-4-tert-butyl-2-[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 138551016
2-[2-Fluoro-6-(1,1-dimethylethylthio)phenyl]-4,4-dimethyl-2-oxazoline
CID 18630015
2-[2-(4-Fluorophenylthio)-4-fluorophenyl]-4,4-dimethyloxazoline
CID 19102214
2-[2-(4-Fluorophenylthio)-6-fluorophenyl]-4,4-dimethyloxazoline
CID 19102227
4-[(4-Tert-butylphenyl)sulfonylmethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 54446517
(4S,5R)-4-(Fluoromethyl)-5-[4-(methylsulfinyl)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole
CID 59699464
4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-4-(trifluoromethyl)phenyl]-5H-1,3-oxazole
CID 138550857
(R)-4-Phenyl-2-(2-((R)-(4-(trifluoromethyl)phenyl)sulfinyl)phenyl)-4,5-dihydrooxazole
CID 138550893

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-5-(trifluoromethyl)phenyl]-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-5-(trifluoromethyl)phenyl]-5H-1,3-oxazole (CID 146169073) is 4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-5-(trifluoromethyl)phenyl]-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-5-(trifluoromethyl)phenyl]-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-5-(trifluoromethyl)phenyl]-5H-1,3-oxazole is Cc1ccc(S(=O)c2ccc(C(F)(F)F)cc2C2=NC(C)(C)CO2)cc1.
What is the InChIKey of 4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-5-(trifluoromethyl)phenyl]-5H-1,3-oxazole?
The InChIKey is FNUWYDRUAICZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO2S/c1-12-4-7-14(8-5-12)26(24)16-9-6-13(19(20,21)22)10-15(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-5-(trifluoromethyl)phenyl]-5H-1,3-oxazole?
4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-5-(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-5-(trifluoromethyl)phenyl]-5H-1,3-oxazole is sourced from PubChem (CID 146169073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).