3-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-5-propan-2-ylphenoxy]phenyl]propanoic acid

C24H23Br2NO4S — CID 69012059

IUPAC3-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-5-propan-2-ylphenoxy]phenyl]propanoic acid
SMILESCc1ncsc1C=Cc1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)cc(C(C)C)c1O
InChIInChI=1S/C24H23Br2NO4S/c1-13(2)18-11-17(10-16(23(18)30)5-6-21-14(3)27-12-32-21)31-24-19(25)8-15(9-20(24)26)4-7-22(28)29/h5-6,8-13,30H,4,7H2,1-3H3,(H,28,29)
InChIKeyCIIQIGOAZNGCBY-UHFFFAOYSA-N
MW581.33 g/mol
LogP7.79
Rot. Bonds8

About 3-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-5-propan-2-ylphenoxy]phenyl]propanoic acid

3-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-5-propan-2-ylphenoxy]phenyl]propanoic acid (PubChem CID 69012059) has the molecular formula C24H23Br2NO4S and a molecular weight of 581.33 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-5-propan-2-ylphenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-5-propan-2-ylphenoxy]phenyl]propanoic acid
PubChem CID69012059
Molecular FormulaC24H23Br2NO4S
Molecular Weight581.33 g/mol
Exact Mass578.97
IUPAC Name3-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-5-propan-2-ylphenoxy]phenyl]propanoic acid
SMILESCc1ncsc1C=Cc1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)cc(C(C)C)c1O
InChIInChI=1S/C24H23Br2NO4S/c1-13(2)18-11-17(10-16(23(18)30)5-6-21-14(3)27-12-32-21)31-24-19(25)8-15(9-20(24)26)4-7-22(28)29/h5-6,8-13,30H,4,7H2,1-3H3,(H,28,29)
InChIKeyCIIQIGOAZNGCBY-UHFFFAOYSA-N
XLogP7.79
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.33
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethenyl)phenoxy]phenyl]propanoic acid
CID 136508366
3-[3,5-dibromo-4-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-4-hydroxy-5-propan-2-ylphenoxy]phenyl]propanoic acid
CID 69414104
3-[3,5-dibromo-4-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]methoxy]phenyl]propanoic acid
CID 69233642
4-(2,6-dibromophenoxy)-2-[(E)-2-phenylethenyl]-6-propan-2-ylphenol
CID 141086933
3-(3-bromo-4,5-diethoxyphenyl)propanoic acid
CID 20987137
3-[3,5-dibromo-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid
CID 161347637
3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid
CID 117466931
2-[[3,5-dibromo-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid
CID 10368718
2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
CID 18415138
3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid
CID 20984999
2-[3,5-dibromo-4-[3-[2-(hydroxyamino)ethyl]-4-propan-2-yl-5-[(E)-2-pyridin-4-ylethenyl]phenoxy]phenyl]acetic acid
CID 52919322
3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 10113366

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-5-propan-2-ylphenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-5-propan-2-ylphenoxy]phenyl]propanoic acid (CID 69012059) is 3-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-5-propan-2-ylphenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-5-propan-2-ylphenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-5-propan-2-ylphenoxy]phenyl]propanoic acid is Cc1ncsc1C=Cc1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)cc(C(C)C)c1O.
What is the InChIKey of 3-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-5-propan-2-ylphenoxy]phenyl]propanoic acid?
The InChIKey is CIIQIGOAZNGCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Br2NO4S/c1-13(2)18-11-17(10-16(23(18)30)5-6-21-14(3)27-12-32-21)31-24-19(25)8-15(9-20(24)26)4-7-22(28)29/h5-6,8-13,30H,4,7H2,1-3H3,(H,28,29).
What are the key properties of 3-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-5-propan-2-ylphenoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-5-propan-2-ylphenoxy]phenyl]propanoic acid has a molecular weight of 581.33 g/mol, XLogP of 7.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-5-propan-2-ylphenoxy]phenyl]propanoic acid is sourced from PubChem (CID 69012059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).