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

C21H17NO4S2 — CID 10001657

IUPAC2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCc2nc(-c3cccs3)c(-c3cccs3)o2)c1
InChIInChI=1S/C21H17NO4S2/c23-19(24)13-25-15-5-1-4-14(12-15)8-9-18-22-20(16-6-2-10-27-16)21(26-18)17-7-3-11-28-17/h1-7,10-12H,8-9,13H2,(H,23,24)
InChIKeyLHYFGDZLXRDWTB-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.38
Rot. Bonds8

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

2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetic acid (PubChem CID 10001657) has the molecular formula C21H17NO4S2 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetic acid
PubChem CID10001657
Molecular FormulaC21H17NO4S2
Molecular Weight411.50 g/mol
Exact Mass411.06
IUPAC Name2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCc2nc(-c3cccs3)c(-c3cccs3)o2)c1
InChIInChI=1S/C21H17NO4S2/c23-19(24)13-25-15-5-1-4-14(12-15)8-9-18-22-20(16-6-2-10-27-16)21(26-18)17-7-3-11-28-17/h1-7,10-12H,8-9,13H2,(H,23,24)
InChIKeyLHYFGDZLXRDWTB-UHFFFAOYSA-N
XLogP5.38
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetic acid (CID 10001657) is 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetic acid is O=C(O)COc1cccc(CCc2nc(-c3cccs3)c(-c3cccs3)o2)c1.
What is the InChIKey of 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetic acid?
The InChIKey is LHYFGDZLXRDWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S2/c23-19(24)13-25-15-5-1-4-14(12-15)8-9-18-22-20(16-6-2-10-27-16)21(26-18)17-7-3-11-28-17/h1-7,10-12H,8-9,13H2,(H,23,24).
What are the key properties of 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetic acid?
2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetic acid has a molecular weight of 411.50 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4,5-dithiophen-2-yl-1,3-oxazol-2-yl)ethyl]phenoxy]acetic acid is sourced from PubChem (CID 10001657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).