3-[3-(2-ethoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

C21H21NO3S — CID 121225017

IUPAC3-[3-(2-ethoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCCOc1ccc(C)cc1-c1cccc(C(CC(=O)O)c2nccs2)c1
InChIInChI=1S/C21H21NO3S/c1-3-25-19-8-7-14(2)11-17(19)15-5-4-6-16(12-15)18(13-20(23)24)21-22-9-10-26-21/h4-12,18H,3,13H2,1-2H3,(H,23,24)
InChIKeyPJBBXXHXHMHHOA-UHFFFAOYSA-N
MW367.47 g/mol
LogP5.12
Rot. Bonds7

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

3-[3-(2-ethoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 121225017) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-[3-(2-ethoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(2-ethoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID121225017
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name3-[3-(2-ethoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCCOc1ccc(C)cc1-c1cccc(C(CC(=O)O)c2nccs2)c1
InChIInChI=1S/C21H21NO3S/c1-3-25-19-8-7-14(2)11-17(19)15-5-4-6-16(12-15)18(13-20(23)24)21-22-9-10-26-21/h4-12,18H,3,13H2,1-2H3,(H,23,24)
InChIKeyPJBBXXHXHMHHOA-UHFFFAOYSA-N
XLogP5.12
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 ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-ethoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(2-ethoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (CID 121225017) is 3-[3-(2-ethoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(2-ethoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(2-ethoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is CCOc1ccc(C)cc1-c1cccc(C(CC(=O)O)c2nccs2)c1.
What is the InChIKey of 3-[3-(2-ethoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is PJBBXXHXHMHHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-3-25-19-8-7-14(2)11-17(19)15-5-4-6-16(12-15)18(13-20(23)24)21-22-9-10-26-21/h4-12,18H,3,13H2,1-2H3,(H,23,24).
What are the key properties of 3-[3-(2-ethoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
3-[3-(2-ethoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 367.47 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-ethoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 121225017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).