methyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate

C20H16Cl2F3NO3S — CID 86715966

IUPACmethyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C20H16Cl2F3NO3S/c1-11-5-12(3-4-17(11)30-10-18(27)28-2)16-9-19(29-26-16,20(23,24)25)13-6-14(21)8-15(22)7-13/h3-8H,9-10H2,1-2H3
InChIKeyUOZHLDODEMIUEF-UHFFFAOYSA-N
MW478.32 g/mol
LogP6.15
Rot. Bonds5

About methyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate

methyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate (PubChem CID 86715966) has the molecular formula C20H16Cl2F3NO3S and a molecular weight of 478.32 g/mol. Its IUPAC name is methyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate
PubChem CID86715966
Molecular FormulaC20H16Cl2F3NO3S
Molecular Weight478.32 g/mol
Exact Mass477.02
IUPAC Namemethyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C20H16Cl2F3NO3S/c1-11-5-12(3-4-17(11)30-10-18(27)28-2)16-9-19(29-26-16,20(23,24)25)13-6-14(21)8-15(22)7-13/h3-8H,9-10H2,1-2H3
InChIKeyUOZHLDODEMIUEF-UHFFFAOYSA-N
XLogP6.15
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.32
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate?
The IUPAC name of methyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate (CID 86715966) is methyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate is COC(=O)CSc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of methyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate?
The InChIKey is UOZHLDODEMIUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3NO3S/c1-11-5-12(3-4-17(11)30-10-18(27)28-2)16-9-19(29-26-16,20(23,24)25)13-6-14(21)8-15(22)7-13/h3-8H,9-10H2,1-2H3.
What are the key properties of methyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate?
methyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate has a molecular weight of 478.32 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate is sourced from PubChem (CID 86715966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).