3-[3-(2-fluoro-5-propoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

C21H20FNO3S — CID 86302138

IUPAC3-[3-(2-fluoro-5-propoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCCCOc1ccc(F)c(-c2cccc(C(CC(=O)O)c3nccs3)c2)c1
InChIInChI=1S/C21H20FNO3S/c1-2-9-26-16-6-7-19(22)17(12-16)14-4-3-5-15(11-14)18(13-20(24)25)21-23-8-10-27-21/h3-8,10-12,18H,2,9,13H2,1H3,(H,24,25)
InChIKeyMUQOKSUSDCCVJU-UHFFFAOYSA-N
MW385.46 g/mol
LogP5.34
Rot. Bonds8

About 3-[3-(2-fluoro-5-propoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

3-[3-(2-fluoro-5-propoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 86302138) has the molecular formula C21H20FNO3S and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-[3-(2-fluoro-5-propoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(2-fluoro-5-propoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID86302138
Molecular FormulaC21H20FNO3S
Molecular Weight385.46 g/mol
Exact Mass385.11
IUPAC Name3-[3-(2-fluoro-5-propoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCCCOc1ccc(F)c(-c2cccc(C(CC(=O)O)c3nccs3)c2)c1
InChIInChI=1S/C21H20FNO3S/c1-2-9-26-16-6-7-19(22)17(12-16)14-4-3-5-15(11-14)18(13-20(24)25)21-23-8-10-27-21/h3-8,10-12,18H,2,9,13H2,1H3,(H,24,25)
InChIKeyMUQOKSUSDCCVJU-UHFFFAOYSA-N
XLogP5.34
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-fluoro-5-propoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(2-fluoro-5-propoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (CID 86302138) is 3-[3-(2-fluoro-5-propoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(2-fluoro-5-propoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(2-fluoro-5-propoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is CCCOc1ccc(F)c(-c2cccc(C(CC(=O)O)c3nccs3)c2)c1.
What is the InChIKey of 3-[3-(2-fluoro-5-propoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is MUQOKSUSDCCVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3S/c1-2-9-26-16-6-7-19(22)17(12-16)14-4-3-5-15(11-14)18(13-20(24)25)21-23-8-10-27-21/h3-8,10-12,18H,2,9,13H2,1H3,(H,24,25).
What are the key properties of 3-[3-(2-fluoro-5-propoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
3-[3-(2-fluoro-5-propoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 385.46 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluoro-5-propoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 86302138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).