2-[4-(1,3-thiazol-2-yloxy)phenyl]butanoic acid

C13H13NO3S — CID 12785140

IUPAC2-[4-(1,3-thiazol-2-yloxy)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(Oc2nccs2)cc1
InChIInChI=1S/C13H13NO3S/c1-2-11(12(15)16)9-3-5-10(6-4-9)17-13-14-7-8-18-13/h3-8,11H,2H2,1H3,(H,15,16)
InChIKeyYDQKLCCXFAUGFQ-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.51
Rot. Bonds5

About 2-[4-(1,3-thiazol-2-yloxy)phenyl]butanoic acid

2-[4-(1,3-thiazol-2-yloxy)phenyl]butanoic acid (PubChem CID 12785140) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[4-(1,3-thiazol-2-yloxy)phenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-(1,3-thiazol-2-yloxy)phenyl]butanoic acid
PubChem CID12785140
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name2-[4-(1,3-thiazol-2-yloxy)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(Oc2nccs2)cc1
InChIInChI=1S/C13H13NO3S/c1-2-11(12(15)16)9-3-5-10(6-4-9)17-13-14-7-8-18-13/h3-8,11H,2H2,1H3,(H,15,16)
InChIKeyYDQKLCCXFAUGFQ-UHFFFAOYSA-N
XLogP3.51
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-thiazol-2-yloxy)phenyl]butanoic acid?
The IUPAC name of 2-[4-(1,3-thiazol-2-yloxy)phenyl]butanoic acid (CID 12785140) is 2-[4-(1,3-thiazol-2-yloxy)phenyl]butanoic acid.
What is the SMILES notation for 2-[4-(1,3-thiazol-2-yloxy)phenyl]butanoic acid?
The canonical SMILES for 2-[4-(1,3-thiazol-2-yloxy)phenyl]butanoic acid is CCC(C(=O)O)c1ccc(Oc2nccs2)cc1.
What is the InChIKey of 2-[4-(1,3-thiazol-2-yloxy)phenyl]butanoic acid?
The InChIKey is YDQKLCCXFAUGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-2-11(12(15)16)9-3-5-10(6-4-9)17-13-14-7-8-18-13/h3-8,11H,2H2,1H3,(H,15,16).
What are the key properties of 2-[4-(1,3-thiazol-2-yloxy)phenyl]butanoic acid?
2-[4-(1,3-thiazol-2-yloxy)phenyl]butanoic acid has a molecular weight of 263.32 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-thiazol-2-yloxy)phenyl]butanoic acid is sourced from PubChem (CID 12785140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).