2-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

C26H23NO5S — CID 44627527

IUPAC2-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccccc2)cc1
InChIInChI=1S/C26H23NO5S/c1-17-14-21(12-13-22(17)32-16-24(28)29)31-15-23-27-25(18-8-10-20(30-2)11-9-18)26(33-23)19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3,(H,28,29)
InChIKeyRHZADMSTYWTDRD-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.84
Rot. Bonds9

About 2-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

2-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 44627527) has the molecular formula C26H23NO5S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID44627527
Molecular FormulaC26H23NO5S
Molecular Weight461.54 g/mol
Exact Mass461.13
IUPAC Name2-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccccc2)cc1
InChIInChI=1S/C26H23NO5S/c1-17-14-21(12-13-22(17)32-16-24(28)29)31-15-23-27-25(18-8-10-20(30-2)11-9-18)26(33-23)19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3,(H,28,29)
InChIKeyRHZADMSTYWTDRD-UHFFFAOYSA-N
XLogP5.84
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (CID 44627527) is 2-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccccc2)cc1.
What is the InChIKey of 2-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is RHZADMSTYWTDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5S/c1-17-14-21(12-13-22(17)32-16-24(28)29)31-15-23-27-25(18-8-10-20(30-2)11-9-18)26(33-23)19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 461.54 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 44627527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).