2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]propanoic acid

C11H15NO3S — CID 116889217

IUPAC2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1csc(C2CCOCC2)n1
InChIInChI=1S/C11H15NO3S/c1-7(11(13)14)9-6-16-10(12-9)8-2-4-15-5-3-8/h6-8H,2-5H2,1H3,(H,13,14)
InChIKeyKZBQZTLRIOYSIH-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.23
Rot. Bonds3

About 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]propanoic acid

2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 116889217) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]propanoic acid
PubChem CID116889217
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1csc(C2CCOCC2)n1
InChIInChI=1S/C11H15NO3S/c1-7(11(13)14)9-6-16-10(12-9)8-2-4-15-5-3-8/h6-8H,2-5H2,1H3,(H,13,14)
InChIKeyKZBQZTLRIOYSIH-UHFFFAOYSA-N
XLogP2.23
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]propanoic acid (CID 116889217) is 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]propanoic acid is CC(C(=O)O)c1csc(C2CCOCC2)n1.
What is the InChIKey of 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is KZBQZTLRIOYSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-7(11(13)14)9-6-16-10(12-9)8-2-4-15-5-3-8/h6-8H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]propanoic acid?
2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 241.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 116889217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).