5-benzyl-1,3-thiazole-4-carboxylic acid

C11H9NO2S — CID 86069799

IUPAC5-benzyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1Cc1ccccc1
InChIInChI=1S/C11H9NO2S/c13-11(14)10-9(15-7-12-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)
InChIKeyHVKBEODEJZOBGK-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.43
Rot. Bonds3

About 5-benzyl-1,3-thiazole-4-carboxylic acid

5-benzyl-1,3-thiazole-4-carboxylic acid (PubChem CID 86069799) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is 5-benzyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-1,3-thiazole-4-carboxylic acid
PubChem CID86069799
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name5-benzyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1Cc1ccccc1
InChIInChI=1S/C11H9NO2S/c13-11(14)10-9(15-7-12-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)
InChIKeyHVKBEODEJZOBGK-UHFFFAOYSA-N
XLogP2.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-phenyl-1,3-thiazole-4-carboxylic Acid
CID 944813
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-Phenylethyl)-1,3-thiazole-4-carboxylic acid
CID 86069803
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-benzyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-benzyl-1,3-thiazole-4-carboxylic acid (CID 86069799) is 5-benzyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-benzyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-benzyl-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is HVKBEODEJZOBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c13-11(14)10-9(15-7-12-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14).
What are the key properties of 5-benzyl-1,3-thiazole-4-carboxylic acid?
5-benzyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 219.27 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 86069799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).