3-(5-methyl-1,3-thiazol-2-yl)-3-(3-pyridin-4-ylphenyl)propanoic acid

C18H16N2O2S — CID 118533524

IUPAC3-(5-methyl-1,3-thiazol-2-yl)-3-(3-pyridin-4-ylphenyl)propanoic acid
SMILESCc1cnc(C(CC(=O)O)c2cccc(-c3ccncc3)c2)s1
InChIInChI=1S/C18H16N2O2S/c1-12-11-20-18(23-12)16(10-17(21)22)15-4-2-3-14(9-15)13-5-7-19-8-6-13/h2-9,11,16H,10H2,1H3,(H,21,22)
InChIKeyJPSNPHSPDJLQCU-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.12
Rot. Bonds5

About 3-(5-methyl-1,3-thiazol-2-yl)-3-(3-pyridin-4-ylphenyl)propanoic acid

3-(5-methyl-1,3-thiazol-2-yl)-3-(3-pyridin-4-ylphenyl)propanoic acid (PubChem CID 118533524) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-(5-methyl-1,3-thiazol-2-yl)-3-(3-pyridin-4-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(5-methyl-1,3-thiazol-2-yl)-3-(3-pyridin-4-ylphenyl)propanoic acid
PubChem CID118533524
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name3-(5-methyl-1,3-thiazol-2-yl)-3-(3-pyridin-4-ylphenyl)propanoic acid
SMILESCc1cnc(C(CC(=O)O)c2cccc(-c3ccncc3)c2)s1
InChIInChI=1S/C18H16N2O2S/c1-12-11-20-18(23-12)16(10-17(21)22)15-4-2-3-14(9-15)13-5-7-19-8-6-13/h2-9,11,16H,10H2,1H3,(H,21,22)
InChIKeyJPSNPHSPDJLQCU-UHFFFAOYSA-N
XLogP4.12
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-(Bis(4-fluorophenyl)methyl)-4-(2-fluoropyridin-4-yl)thiazol-5-yl)acetic acid
CID 46229845
2-[4-(4-Methylphenyl)-2-(pyridin-3-yl)-1,3-thiazol-5-yl]acetic acid
CID 1955694
2-[5-(4-Methylphenyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]acetic acid
CID 2384336
7-Pyridin-3-yl-7-thiophen-2-yl-hept-6-enoic acid
CID 13285833
(Z)-7-(3-pyridyl)-7-(2-thienyl)-6-heptenoic acid
CID 13285834
(Z)-7-Pyridin-3-yl-7-thiophen-3-yl-hept-6-enoic acid
CID 13417286
2,2-Dimethyl-8-pyridin-3-yl-8-thiophen-2-yl-oct-7-enoic acid
CID 13417297
2-Phenyl-7-pyridin-3-yl-7-thiophen-2-yl-hept-6-enoic acid
CID 13417299
(Z)-2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid
CID 13417300
2-(2-(Bis(4-fluorophenyl)methyl)-4-(2-methylpyridin-4-yl)thiazol-5-yl)acetic acid
CID 16118987
2-[4-(4-methylphenyl)-2-pyridin-2-yl-1,3-thiazol-5-yl]acetic Acid
CID 2118147
7-Pyridin-3-yl-7-thiophen-3-yl-hept-6-enoic acid
CID 13417285

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-3-(3-pyridin-4-ylphenyl)propanoic acid?
The IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-3-(3-pyridin-4-ylphenyl)propanoic acid (CID 118533524) is 3-(5-methyl-1,3-thiazol-2-yl)-3-(3-pyridin-4-ylphenyl)propanoic acid.
What is the SMILES notation for 3-(5-methyl-1,3-thiazol-2-yl)-3-(3-pyridin-4-ylphenyl)propanoic acid?
The canonical SMILES for 3-(5-methyl-1,3-thiazol-2-yl)-3-(3-pyridin-4-ylphenyl)propanoic acid is Cc1cnc(C(CC(=O)O)c2cccc(-c3ccncc3)c2)s1.
What is the InChIKey of 3-(5-methyl-1,3-thiazol-2-yl)-3-(3-pyridin-4-ylphenyl)propanoic acid?
The InChIKey is JPSNPHSPDJLQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-12-11-20-18(23-12)16(10-17(21)22)15-4-2-3-14(9-15)13-5-7-19-8-6-13/h2-9,11,16H,10H2,1H3,(H,21,22).
What are the key properties of 3-(5-methyl-1,3-thiazol-2-yl)-3-(3-pyridin-4-ylphenyl)propanoic acid?
3-(5-methyl-1,3-thiazol-2-yl)-3-(3-pyridin-4-ylphenyl)propanoic acid has a molecular weight of 324.41 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-thiazol-2-yl)-3-(3-pyridin-4-ylphenyl)propanoic acid is sourced from PubChem (CID 118533524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).