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

C19H13Cl3F3NO3S — CID 86715963

IUPACmethyl 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C19H13Cl3F3NO3S/c1-28-17(27)9-30-16-3-2-10(4-14(16)22)15-8-18(29-26-15,19(23,24)25)11-5-12(20)7-13(21)6-11/h2-7H,8-9H2,1H3
InChIKeyWBNYSNDJEUHGOZ-UHFFFAOYSA-N
MW498.74 g/mol
LogP6.49
Rot. Bonds5

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

methyl 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetate (PubChem CID 86715963) has the molecular formula C19H13Cl3F3NO3S and a molecular weight of 498.74 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetate
PubChem CID86715963
Molecular FormulaC19H13Cl3F3NO3S
Molecular Weight498.74 g/mol
Exact Mass496.96
IUPAC Namemethyl 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C19H13Cl3F3NO3S/c1-28-17(27)9-30-16-3-2-10(4-14(16)22)15-8-18(29-26-15,19(23,24)25)11-5-12(20)7-13(21)6-11/h2-7H,8-9H2,1H3
InChIKeyWBNYSNDJEUHGOZ-UHFFFAOYSA-N
XLogP6.49
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.74
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetate (CID 86715963) is methyl 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetate is COC(=O)CSc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of methyl 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetate?
The InChIKey is WBNYSNDJEUHGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3F3NO3S/c1-28-17(27)9-30-16-3-2-10(4-14(16)22)15-8-18(29-26-15,19(23,24)25)11-5-12(20)7-13(21)6-11/h2-7H,8-9H2,1H3.
What are the key properties of methyl 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetate?
methyl 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetate has a molecular weight of 498.74 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetate is sourced from PubChem (CID 86715963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).