3-(3-pyridin-3-ylphenyl)-3-(1,3-thiazol-2-yl)propanoic acid

C17H14N2O2S — CID 118533606

IUPAC3-(3-pyridin-3-ylphenyl)-3-(1,3-thiazol-2-yl)propanoic acid
SMILESO=C(O)CC(c1cccc(-c2cccnc2)c1)c1nccs1
InChIInChI=1S/C17H14N2O2S/c20-16(21)10-15(17-19-7-8-22-17)13-4-1-3-12(9-13)14-5-2-6-18-11-14/h1-9,11,15H,10H2,(H,20,21)
InChIKeyBEMAOJDYAGSNQK-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.81
Rot. Bonds5

About 3-(3-pyridin-3-ylphenyl)-3-(1,3-thiazol-2-yl)propanoic acid

3-(3-pyridin-3-ylphenyl)-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 118533606) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-(3-pyridin-3-ylphenyl)-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-pyridin-3-ylphenyl)-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID118533606
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name3-(3-pyridin-3-ylphenyl)-3-(1,3-thiazol-2-yl)propanoic acid
SMILESO=C(O)CC(c1cccc(-c2cccnc2)c1)c1nccs1
InChIInChI=1S/C17H14N2O2S/c20-16(21)10-15(17-19-7-8-22-17)13-4-1-3-12(9-13)14-5-2-6-18-11-14/h1-9,11,15H,10H2,(H,20,21)
InChIKeyBEMAOJDYAGSNQK-UHFFFAOYSA-N
XLogP3.81
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-pyridin-3-ylphenyl)-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-(3-pyridin-3-ylphenyl)-3-(1,3-thiazol-2-yl)propanoic acid (CID 118533606) is 3-(3-pyridin-3-ylphenyl)-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(3-pyridin-3-ylphenyl)-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-(3-pyridin-3-ylphenyl)-3-(1,3-thiazol-2-yl)propanoic acid is O=C(O)CC(c1cccc(-c2cccnc2)c1)c1nccs1.
What is the InChIKey of 3-(3-pyridin-3-ylphenyl)-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is BEMAOJDYAGSNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c20-16(21)10-15(17-19-7-8-22-17)13-4-1-3-12(9-13)14-5-2-6-18-11-14/h1-9,11,15H,10H2,(H,20,21).
What are the key properties of 3-(3-pyridin-3-ylphenyl)-3-(1,3-thiazol-2-yl)propanoic acid?
3-(3-pyridin-3-ylphenyl)-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 310.38 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyridin-3-ylphenyl)-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 118533606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).