methyl 2-[4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetate

C20H18ClNO4S — CID 20827031

IUPACmethyl 2-[4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(SCc2cc(-c3ccc(Cl)cc3)on2)cc1C
InChIInChI=1S/C20H18ClNO4S/c1-13-9-17(7-8-18(13)25-11-20(23)24-2)27-12-16-10-19(26-22-16)14-3-5-15(21)6-4-14/h3-10H,11-12H2,1-2H3
InChIKeyXRFXLGQDXWWQQP-UHFFFAOYSA-N
MW403.89 g/mol
LogP5.15
Rot. Bonds7

About methyl 2-[4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetate

methyl 2-[4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetate (PubChem CID 20827031) has the molecular formula C20H18ClNO4S and a molecular weight of 403.89 g/mol. Its IUPAC name is methyl 2-[4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetate
PubChem CID20827031
Molecular FormulaC20H18ClNO4S
Molecular Weight403.89 g/mol
Exact Mass403.06
IUPAC Namemethyl 2-[4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(SCc2cc(-c3ccc(Cl)cc3)on2)cc1C
InChIInChI=1S/C20H18ClNO4S/c1-13-9-17(7-8-18(13)25-11-20(23)24-2)27-12-16-10-19(26-22-16)14-3-5-15(21)6-4-14/h3-10H,11-12H2,1-2H3
InChIKeyXRFXLGQDXWWQQP-UHFFFAOYSA-N
XLogP5.15
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.89
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetate (CID 20827031) is methyl 2-[4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetate is COC(=O)COc1ccc(SCc2cc(-c3ccc(Cl)cc3)on2)cc1C.
What is the InChIKey of methyl 2-[4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetate?
The InChIKey is XRFXLGQDXWWQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4S/c1-13-9-17(7-8-18(13)25-11-20(23)24-2)27-12-16-10-19(26-22-16)14-3-5-15(21)6-4-14/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 2-[4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetate?
methyl 2-[4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetate has a molecular weight of 403.89 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 20827031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).