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

C12H11NO2S — CID 86069803

IUPAC5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1CCc1ccccc1
InChIInChI=1S/C12H11NO2S/c14-12(15)11-10(16-8-13-11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)
InChIKeyJRTIJUWHOUJXHL-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.63
Rot. Bonds4

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

5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 86069803) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID86069803
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1CCc1ccccc1
InChIInChI=1S/C12H11NO2S/c14-12(15)11-10(16-8-13-11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)
InChIKeyJRTIJUWHOUJXHL-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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Related Compounds

5-phenyl-1,3-thiazole-4-carboxylic Acid
CID 944813
5-Benzyl-1,3-thiazole-4-carboxylic acid
CID 86069799
Diphenyl-1,3-thiazole-4-carboxylic acid
CID 11357987
2-Amino-5-phenyl-1,3-thiazole-4-carboxylic acid
CID 18322993
5-(2-Fluorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid
CID 52124567
4-Phenylthiazole-5-carboxylic acid
CID 13441329
2-Azanyl-5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid
CID 165901889
5-[2-(4-Bromophenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 172439582
5-[2-(2-Fluorophenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 172441571
5-[2-(3-Methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 172446045
5-[2-[4-(Trifluoromethyl)phenyl]ethyl]-1,3-thiazole-4-carboxylic acid
CID 172447020
5-[2-(4-Fluorophenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 172448903

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid (CID 86069803) is 5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1CCc1ccccc1.
What is the InChIKey of 5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is JRTIJUWHOUJXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c14-12(15)11-10(16-8-13-11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15).
What are the key properties of 5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid?
5-(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 5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 86069803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).