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

C18H16N2O2S — CID 82227065

IUPAC4-[2-(4-methylphenyl)ethyl]-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(CCc2nc(-c3ccccn3)sc2C(=O)O)cc1
InChIInChI=1S/C18H16N2O2S/c1-12-5-7-13(8-6-12)9-10-14-16(18(21)22)23-17(20-14)15-4-2-3-11-19-15/h2-8,11H,9-10H2,1H3,(H,21,22)
InChIKeyHLCWERIQDGQHHB-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.00
Rot. Bonds5

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

4-[2-(4-methylphenyl)ethyl]-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 82227065) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)ethyl]-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)ethyl]-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID82227065
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name4-[2-(4-methylphenyl)ethyl]-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(CCc2nc(-c3ccccn3)sc2C(=O)O)cc1
InChIInChI=1S/C18H16N2O2S/c1-12-5-7-13(8-6-12)9-10-14-16(18(21)22)23-17(20-14)15-4-2-3-11-19-15/h2-8,11H,9-10H2,1H3,(H,21,22)
InChIKeyHLCWERIQDGQHHB-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-phenylethyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 94970731
4-(2-methylpropyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227048
2-(4-methylphenyl)-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227040
2,4-dipyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227069
ethane;2-methyl-4-(2-phenylethyl)-1,3-thiazole-5-carboxylic acid
CID 143933440
4-propyl-2-pyridin-2-yl-1,3-thiazole-5-carbohydrazide
CID 82431708
2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 82227035
4-[(4-methylphenoxy)methyl]-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 82226795
5-acetyl-2-pyridin-2-yl-1,3-thiazole-4-carboxylic acid
CID 106696187
1-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)-3-phenylprop-2-en-1-one
CID 2765937
4-ethyl-2-[2-(4-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 83971326
4-(4-aminophenyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227073

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)ethyl]-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[2-(4-methylphenyl)ethyl]-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid (CID 82227065) is 4-[2-(4-methylphenyl)ethyl]-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[2-(4-methylphenyl)ethyl]-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[2-(4-methylphenyl)ethyl]-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid is Cc1ccc(CCc2nc(-c3ccccn3)sc2C(=O)O)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)ethyl]-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is HLCWERIQDGQHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-12-5-7-13(8-6-12)9-10-14-16(18(21)22)23-17(20-14)15-4-2-3-11-19-15/h2-8,11H,9-10H2,1H3,(H,21,22).
What are the key properties of 4-[2-(4-methylphenyl)ethyl]-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid?
4-[2-(4-methylphenyl)ethyl]-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 324.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)ethyl]-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).