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

C27H25NO6S — CID 44626689

IUPAC2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H25NO6S/c1-17-14-22(12-13-23(17)34-16-25(29)30)33-15-24-28-26(18-4-8-20(31-2)9-5-18)27(35-24)19-6-10-21(32-3)11-7-19/h4-14H,15-16H2,1-3H3,(H,29,30)
InChIKeyPMBPROKPTKOWSA-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.85
Rot. Bonds10

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

2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 44626689) has the molecular formula C27H25NO6S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID44626689
Molecular FormulaC27H25NO6S
Molecular Weight491.57 g/mol
Exact Mass491.14
IUPAC Name2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H25NO6S/c1-17-14-22(12-13-23(17)34-16-25(29)30)33-15-24-28-26(18-4-8-20(31-2)9-5-18)27(35-24)19-6-10-21(32-3)11-7-19/h4-14H,15-16H2,1-3H3,(H,29,30)
InChIKeyPMBPROKPTKOWSA-UHFFFAOYSA-N
XLogP5.85
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (CID 44626689) is 2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is PMBPROKPTKOWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6S/c1-17-14-22(12-13-23(17)34-16-25(29)30)33-15-24-28-26(18-4-8-20(31-2)9-5-18)27(35-24)19-6-10-21(32-3)11-7-19/h4-14H,15-16H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 491.57 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 44626689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).