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

C12H11NO2S — CID 50990527

IUPAC2-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CCc2ccccc2)n1
InChIInChI=1S/C12H11NO2S/c14-12(15)10-8-16-11(13-10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)
InChIKeyJQBNOUSTIWPHQS-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.63
Rot. Bonds4

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

2-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 50990527) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID50990527
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name2-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CCc2ccccc2)n1
InChIInChI=1S/C12H11NO2S/c14-12(15)10-8-16-11(13-10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)
InChIKeyJQBNOUSTIWPHQS-UHFFFAOYSA-N
XLogP2.63
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid (CID 50990527) is 2-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CCc2ccccc2)n1.
What is the InChIKey of 2-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is JQBNOUSTIWPHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c14-12(15)10-8-16-11(13-10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15).
What are the key properties of 2-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid?
2-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 233.29 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 50990527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).