2-(4-methylphenyl)-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid

C16H12N2O2S — CID 82227040

IUPAC2-(4-methylphenyl)-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(-c2nc(-c3ccccn3)c(C(=O)O)s2)cc1
InChIInChI=1S/C16H12N2O2S/c1-10-5-7-11(8-6-10)15-18-13(14(21-15)16(19)20)12-4-2-3-9-17-12/h2-9H,1H3,(H,19,20)
InChIKeyODXDEFWREXPJMC-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.88
Rot. Bonds3

About 2-(4-methylphenyl)-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid

2-(4-methylphenyl)-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 82227040) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID82227040
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name2-(4-methylphenyl)-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(-c2nc(-c3ccccn3)c(C(=O)O)s2)cc1
InChIInChI=1S/C16H12N2O2S/c1-10-5-7-11(8-6-10)15-18-13(14(21-15)16(19)20)12-4-2-3-9-17-12/h2-9H,1H3,(H,19,20)
InChIKeyODXDEFWREXPJMC-UHFFFAOYSA-N
XLogP3.88
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-methylphenyl)-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid (CID 82227040) is 2-(4-methylphenyl)-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-methylphenyl)-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-methylphenyl)-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid is Cc1ccc(-c2nc(-c3ccccn3)c(C(=O)O)s2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ODXDEFWREXPJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c1-10-5-7-11(8-6-10)15-18-13(14(21-15)16(19)20)12-4-2-3-9-17-12/h2-9H,1H3,(H,19,20).
What are the key properties of 2-(4-methylphenyl)-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid?
2-(4-methylphenyl)-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).