5-phenyl-2-propyl-1,3-thiazole-4-carboxylic acid

C13H13NO2S — CID 64716441

IUPAC5-phenyl-2-propyl-1,3-thiazole-4-carboxylic acid
SMILESCCCc1nc(C(=O)O)c(-c2ccccc2)s1
InChIInChI=1S/C13H13NO2S/c1-2-6-10-14-11(13(15)16)12(17-10)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H,15,16)
InChIKeyKNDLRONNNVLZHY-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.46
Rot. Bonds4

About 5-phenyl-2-propyl-1,3-thiazole-4-carboxylic acid

5-phenyl-2-propyl-1,3-thiazole-4-carboxylic acid (PubChem CID 64716441) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 5-phenyl-2-propyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-phenyl-2-propyl-1,3-thiazole-4-carboxylic acid
PubChem CID64716441
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name5-phenyl-2-propyl-1,3-thiazole-4-carboxylic acid
SMILESCCCc1nc(C(=O)O)c(-c2ccccc2)s1
InChIInChI=1S/C13H13NO2S/c1-2-6-10-14-11(13(15)16)12(17-10)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H,15,16)
InChIKeyKNDLRONNNVLZHY-UHFFFAOYSA-N
XLogP3.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-propyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-phenyl-2-propyl-1,3-thiazole-4-carboxylic acid (CID 64716441) is 5-phenyl-2-propyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-phenyl-2-propyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-phenyl-2-propyl-1,3-thiazole-4-carboxylic acid is CCCc1nc(C(=O)O)c(-c2ccccc2)s1.
What is the InChIKey of 5-phenyl-2-propyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is KNDLRONNNVLZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-2-6-10-14-11(13(15)16)12(17-10)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H,15,16).
What are the key properties of 5-phenyl-2-propyl-1,3-thiazole-4-carboxylic acid?
5-phenyl-2-propyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-propyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 64716441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).