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

C27H24ClNO6S — CID 44627842

IUPAC2-[4-[[5-(3-chloro-4-methoxyphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C27H24ClNO6S/c1-16-12-20(9-11-22(16)35-15-25(30)31)34-14-24-29-26(17-4-7-19(32-2)8-5-17)27(36-24)18-6-10-23(33-3)21(28)13-18/h4-13H,14-15H2,1-3H3,(H,30,31)
InChIKeyAIULGWRVYCMKMZ-UHFFFAOYSA-N
MW526.01 g/mol
LogP6.50
Rot. Bonds10

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

2-[4-[[5-(3-chloro-4-methoxyphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 44627842) has the molecular formula C27H24ClNO6S and a molecular weight of 526.01 g/mol. Its IUPAC name is 2-[4-[[5-(3-chloro-4-methoxyphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-(3-chloro-4-methoxyphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID44627842
Molecular FormulaC27H24ClNO6S
Molecular Weight526.01 g/mol
Exact Mass525.10
IUPAC Name2-[4-[[5-(3-chloro-4-methoxyphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C27H24ClNO6S/c1-16-12-20(9-11-22(16)35-15-25(30)31)34-14-24-29-26(17-4-7-19(32-2)8-5-17)27(36-24)18-6-10-23(33-3)21(28)13-18/h4-13H,14-15H2,1-3H3,(H,30,31)
InChIKeyAIULGWRVYCMKMZ-UHFFFAOYSA-N
XLogP6.50
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.01
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(3-chloro-4-methoxyphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[5-(3-chloro-4-methoxyphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (CID 44627842) is 2-[4-[[5-(3-chloro-4-methoxyphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[5-(3-chloro-4-methoxyphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[5-(3-chloro-4-methoxyphenyl)-4-(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)c(Cl)c2)cc1.
What is the InChIKey of 2-[4-[[5-(3-chloro-4-methoxyphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is AIULGWRVYCMKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO6S/c1-16-12-20(9-11-22(16)35-15-25(30)31)34-14-24-29-26(17-4-7-19(32-2)8-5-17)27(36-24)18-6-10-23(33-3)21(28)13-18/h4-13H,14-15H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-[[5-(3-chloro-4-methoxyphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[5-(3-chloro-4-methoxyphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 526.01 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(3-chloro-4-methoxyphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 44627842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).