methyl 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetate

C22H19NO4S2 — CID 10071071

IUPACmethyl 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(CCc2nc(-c3cccs3)c(-c3cccs3)o2)c1
InChIInChI=1S/C22H19NO4S2/c1-25-20(24)14-26-16-6-2-5-15(13-16)9-10-19-23-21(17-7-3-11-28-17)22(27-19)18-8-4-12-29-18/h2-8,11-13H,9-10,14H2,1H3
InChIKeyZQZORANQHSIUKK-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.47
Rot. Bonds8

About methyl 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetate

methyl 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetate (PubChem CID 10071071) has the molecular formula C22H19NO4S2 and a molecular weight of 425.53 g/mol. Its IUPAC name is methyl 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetate
PubChem CID10071071
Molecular FormulaC22H19NO4S2
Molecular Weight425.53 g/mol
Exact Mass425.08
IUPAC Namemethyl 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(CCc2nc(-c3cccs3)c(-c3cccs3)o2)c1
InChIInChI=1S/C22H19NO4S2/c1-25-20(24)14-26-16-6-2-5-15(13-16)9-10-19-23-21(17-7-3-11-28-17)22(27-19)18-8-4-12-29-18/h2-8,11-13H,9-10,14H2,1H3
InChIKeyZQZORANQHSIUKK-UHFFFAOYSA-N
XLogP5.47
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetate (CID 10071071) is methyl 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetate is COC(=O)COc1cccc(CCc2nc(-c3cccs3)c(-c3cccs3)o2)c1.
What is the InChIKey of methyl 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetate?
The InChIKey is ZQZORANQHSIUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S2/c1-25-20(24)14-26-16-6-2-5-15(13-16)9-10-19-23-21(17-7-3-11-28-17)22(27-19)18-8-4-12-29-18/h2-8,11-13H,9-10,14H2,1H3.
What are the key properties of methyl 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetate?
methyl 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetate has a molecular weight of 425.53 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetate is sourced from PubChem (CID 10071071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).