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

C26H22BrNO5S — CID 58956125

IUPAC2-[4-[[5-(4-bromophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1cccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(Br)cc2)c1
InChIInChI=1S/C26H22BrNO5S/c1-16-12-21(10-11-22(16)33-15-24(29)30)32-14-23-28-25(18-4-3-5-20(13-18)31-2)26(34-23)17-6-8-19(27)9-7-17/h3-13H,14-15H2,1-2H3,(H,29,30)
InChIKeyHFERRTNDDCDZPF-UHFFFAOYSA-N
MW540.44 g/mol
LogP6.60
Rot. Bonds9

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

2-[4-[[5-(4-bromophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 58956125) has the molecular formula C26H22BrNO5S and a molecular weight of 540.44 g/mol. Its IUPAC name is 2-[4-[[5-(4-bromophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-(4-bromophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID58956125
Molecular FormulaC26H22BrNO5S
Molecular Weight540.44 g/mol
Exact Mass539.04
IUPAC Name2-[4-[[5-(4-bromophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1cccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(Br)cc2)c1
InChIInChI=1S/C26H22BrNO5S/c1-16-12-21(10-11-22(16)33-15-24(29)30)32-14-23-28-25(18-4-3-5-20(13-18)31-2)26(34-23)17-6-8-19(27)9-7-17/h3-13H,14-15H2,1-2H3,(H,29,30)
InChIKeyHFERRTNDDCDZPF-UHFFFAOYSA-N
XLogP6.60
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.44
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(4-bromophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[5-(4-bromophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (CID 58956125) is 2-[4-[[5-(4-bromophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[5-(4-bromophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[5-(4-bromophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is COc1cccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(Br)cc2)c1.
What is the InChIKey of 2-[4-[[5-(4-bromophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is HFERRTNDDCDZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrNO5S/c1-16-12-21(10-11-22(16)33-15-24(29)30)32-14-23-28-25(18-4-3-5-20(13-18)31-2)26(34-23)17-6-8-19(27)9-7-17/h3-13H,14-15H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[[5-(4-bromophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[5-(4-bromophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 540.44 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(4-bromophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 58956125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).