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

C26H23NO4S — CID 14971768

IUPAC2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methylsulfanylethyl]phenoxy]acetic acid
SMILESCSC(Cc1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C26H23NO4S/c1-32-22(16-18-9-8-14-21(15-18)30-17-23(28)29)26-27-24(19-10-4-2-5-11-19)25(31-26)20-12-6-3-7-13-20/h2-15,22H,16-17H2,1H3,(H,28,29)
InChIKeyKPYUAGMNCDNPKC-UHFFFAOYSA-N
MW445.54 g/mol
LogP6.12
Rot. Bonds9

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

2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methylsulfanylethyl]phenoxy]acetic acid (PubChem CID 14971768) has the molecular formula C26H23NO4S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methylsulfanylethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methylsulfanylethyl]phenoxy]acetic acid
PubChem CID14971768
Molecular FormulaC26H23NO4S
Molecular Weight445.54 g/mol
Exact Mass445.13
IUPAC Name2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methylsulfanylethyl]phenoxy]acetic acid
SMILESCSC(Cc1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C26H23NO4S/c1-32-22(16-18-9-8-14-21(15-18)30-17-23(28)29)26-27-24(19-10-4-2-5-11-19)25(31-26)20-12-6-3-7-13-20/h2-15,22H,16-17H2,1H3,(H,28,29)
InChIKeyKPYUAGMNCDNPKC-UHFFFAOYSA-N
XLogP6.12
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methylsulfanylethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methylsulfanylethyl]phenoxy]acetic acid (CID 14971768) is 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methylsulfanylethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methylsulfanylethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methylsulfanylethyl]phenoxy]acetic acid is CSC(Cc1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methylsulfanylethyl]phenoxy]acetic acid?
The InChIKey is KPYUAGMNCDNPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4S/c1-32-22(16-18-9-8-14-21(15-18)30-17-23(28)29)26-27-24(19-10-4-2-5-11-19)25(31-26)20-12-6-3-7-13-20/h2-15,22H,16-17H2,1H3,(H,28,29).
What are the key properties of 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methylsulfanylethyl]phenoxy]acetic acid?
2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methylsulfanylethyl]phenoxy]acetic acid has a molecular weight of 445.54 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methylsulfanylethyl]phenoxy]acetic acid is sourced from PubChem (CID 14971768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).