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

C17H14N2O2S — CID 94970731

IUPAC4-(2-phenylethyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccn2)nc1CCc1ccccc1
InChIInChI=1S/C17H14N2O2S/c20-17(21)15-13(10-9-12-6-2-1-3-7-12)19-16(22-15)14-8-4-5-11-18-14/h1-8,11H,9-10H2,(H,20,21)
InChIKeyDNYNHGNUXGTYOW-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.69
Rot. Bonds5

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

4-(2-phenylethyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 94970731) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-(2-phenylethyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-phenylethyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID94970731
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name4-(2-phenylethyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccn2)nc1CCc1ccccc1
InChIInChI=1S/C17H14N2O2S/c20-17(21)15-13(10-9-12-6-2-1-3-7-12)19-16(22-15)14-8-4-5-11-18-14/h1-8,11H,9-10H2,(H,20,21)
InChIKeyDNYNHGNUXGTYOW-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(2-phenylethyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid (CID 94970731) is 4-(2-phenylethyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(2-phenylethyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(2-phenylethyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(-c2ccccn2)nc1CCc1ccccc1.
What is the InChIKey of 4-(2-phenylethyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is DNYNHGNUXGTYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c20-17(21)15-13(10-9-12-6-2-1-3-7-12)19-16(22-15)14-8-4-5-11-18-14/h1-8,11H,9-10H2,(H,20,21).
What are the key properties of 4-(2-phenylethyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid?
4-(2-phenylethyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 94970731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).