3-(4-hexyl-2-oxo-1,3-thiazol-3-yl)propanoic acid

C12H19NO3S — CID 102625996

IUPAC3-(4-hexyl-2-oxo-1,3-thiazol-3-yl)propanoic acid
SMILESCCCCCCc1csc(=O)n1CCC(=O)O
InChIInChI=1S/C12H19NO3S/c1-2-3-4-5-6-10-9-17-12(16)13(10)8-7-11(14)15/h9H,2-8H2,1H3,(H,14,15)
InChIKeyYEIJIPIADLJGLF-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.51
Rot. Bonds8

About 3-(4-hexyl-2-oxo-1,3-thiazol-3-yl)propanoic acid

3-(4-hexyl-2-oxo-1,3-thiazol-3-yl)propanoic acid (PubChem CID 102625996) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-(4-hexyl-2-oxo-1,3-thiazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-hexyl-2-oxo-1,3-thiazol-3-yl)propanoic acid
PubChem CID102625996
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-(4-hexyl-2-oxo-1,3-thiazol-3-yl)propanoic acid
SMILESCCCCCCc1csc(=O)n1CCC(=O)O
InChIInChI=1S/C12H19NO3S/c1-2-3-4-5-6-10-9-17-12(16)13(10)8-7-11(14)15/h9H,2-8H2,1H3,(H,14,15)
InChIKeyYEIJIPIADLJGLF-UHFFFAOYSA-N
XLogP2.51
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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octadecanoic acid;hydrate
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CID 159628544
4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]butanoic acid
CID 119352737
benzene;hexadecanoic acid
CID 162199490
CID 6328046
CID 6328046
CID 6335315
CID 6335315
octadecanoic acid;titanium;trihydrate
CID 153488689
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Frequently Asked Questions

What is the IUPAC name of 3-(4-hexyl-2-oxo-1,3-thiazol-3-yl)propanoic acid?
The IUPAC name of 3-(4-hexyl-2-oxo-1,3-thiazol-3-yl)propanoic acid (CID 102625996) is 3-(4-hexyl-2-oxo-1,3-thiazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(4-hexyl-2-oxo-1,3-thiazol-3-yl)propanoic acid?
The canonical SMILES for 3-(4-hexyl-2-oxo-1,3-thiazol-3-yl)propanoic acid is CCCCCCc1csc(=O)n1CCC(=O)O.
What is the InChIKey of 3-(4-hexyl-2-oxo-1,3-thiazol-3-yl)propanoic acid?
The InChIKey is YEIJIPIADLJGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-2-3-4-5-6-10-9-17-12(16)13(10)8-7-11(14)15/h9H,2-8H2,1H3,(H,14,15).
What are the key properties of 3-(4-hexyl-2-oxo-1,3-thiazol-3-yl)propanoic acid?
3-(4-hexyl-2-oxo-1,3-thiazol-3-yl)propanoic acid has a molecular weight of 257.35 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hexyl-2-oxo-1,3-thiazol-3-yl)propanoic acid is sourced from PubChem (CID 102625996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).