3-[3-(2-propan-2-yloxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

C21H21NO3S — CID 121225027

IUPAC3-[3-(2-propan-2-yloxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCC(C)Oc1ccccc1-c1cccc(C(CC(=O)O)c2nccs2)c1
InChIInChI=1S/C21H21NO3S/c1-14(2)25-19-9-4-3-8-17(19)15-6-5-7-16(12-15)18(13-20(23)24)21-22-10-11-26-21/h3-12,14,18H,13H2,1-2H3,(H,23,24)
InChIKeyUAOUDKXSYDSCTE-UHFFFAOYSA-N
MW367.47 g/mol
LogP5.20
Rot. Bonds7

About 3-[3-(2-propan-2-yloxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

3-[3-(2-propan-2-yloxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 121225027) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-[3-(2-propan-2-yloxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(2-propan-2-yloxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID121225027
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name3-[3-(2-propan-2-yloxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCC(C)Oc1ccccc1-c1cccc(C(CC(=O)O)c2nccs2)c1
InChIInChI=1S/C21H21NO3S/c1-14(2)25-19-9-4-3-8-17(19)15-6-5-7-16(12-15)18(13-20(23)24)21-22-10-11-26-21/h3-12,14,18H,13H2,1-2H3,(H,23,24)
InChIKeyUAOUDKXSYDSCTE-UHFFFAOYSA-N
XLogP5.20
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.47
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-propan-2-yloxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(2-propan-2-yloxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (CID 121225027) is 3-[3-(2-propan-2-yloxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(2-propan-2-yloxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(2-propan-2-yloxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is CC(C)Oc1ccccc1-c1cccc(C(CC(=O)O)c2nccs2)c1.
What is the InChIKey of 3-[3-(2-propan-2-yloxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is UAOUDKXSYDSCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-14(2)25-19-9-4-3-8-17(19)15-6-5-7-16(12-15)18(13-20(23)24)21-22-10-11-26-21/h3-12,14,18H,13H2,1-2H3,(H,23,24).
What are the key properties of 3-[3-(2-propan-2-yloxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
3-[3-(2-propan-2-yloxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 367.47 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-propan-2-yloxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 121225027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).