3-[3-(3-tert-butylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

C22H23NO2S — CID 86301828

IUPAC3-[3-(3-tert-butylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCC(C)(C)c1cccc(-c2cccc(C(CC(=O)O)c3nccs3)c2)c1
InChIInChI=1S/C22H23NO2S/c1-22(2,3)18-9-5-7-16(13-18)15-6-4-8-17(12-15)19(14-20(24)25)21-23-10-11-26-21/h4-13,19H,14H2,1-3H3,(H,24,25)
InChIKeyWEQAAIJKDZECHR-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.71
Rot. Bonds5

About 3-[3-(3-tert-butylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

3-[3-(3-tert-butylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 86301828) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-[3-(3-tert-butylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(3-tert-butylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID86301828
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC Name3-[3-(3-tert-butylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCC(C)(C)c1cccc(-c2cccc(C(CC(=O)O)c3nccs3)c2)c1
InChIInChI=1S/C22H23NO2S/c1-22(2,3)18-9-5-7-16(13-18)15-6-4-8-17(12-15)19(14-20(24)25)21-23-10-11-26-21/h4-13,19H,14H2,1-3H3,(H,24,25)
InChIKeyWEQAAIJKDZECHR-UHFFFAOYSA-N
XLogP5.71
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-tert-butylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(3-tert-butylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (CID 86301828) is 3-[3-(3-tert-butylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(3-tert-butylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(3-tert-butylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is CC(C)(C)c1cccc(-c2cccc(C(CC(=O)O)c3nccs3)c2)c1.
What is the InChIKey of 3-[3-(3-tert-butylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is WEQAAIJKDZECHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S/c1-22(2,3)18-9-5-7-16(13-18)15-6-4-8-17(12-15)19(14-20(24)25)21-23-10-11-26-21/h4-13,19H,14H2,1-3H3,(H,24,25).
What are the key properties of 3-[3-(3-tert-butylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
3-[3-(3-tert-butylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 365.50 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-tert-butylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 86301828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).