4-[2-(1,3-thiazol-5-yl)ethoxy]benzoic acid

C12H11NO3S — CID 13457598

IUPAC4-[2-(1,3-thiazol-5-yl)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCc2cncs2)cc1
InChIInChI=1S/C12H11NO3S/c14-12(15)9-1-3-10(4-2-9)16-6-5-11-7-13-8-17-11/h1-4,7-8H,5-6H2,(H,14,15)
InChIKeyMPQPBDNXPRLZKL-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.46
Rot. Bonds5

About 4-[2-(1,3-thiazol-5-yl)ethoxy]benzoic acid

4-[2-(1,3-thiazol-5-yl)ethoxy]benzoic acid (PubChem CID 13457598) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-[2-(1,3-thiazol-5-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(1,3-thiazol-5-yl)ethoxy]benzoic acid
PubChem CID13457598
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name4-[2-(1,3-thiazol-5-yl)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCc2cncs2)cc1
InChIInChI=1S/C12H11NO3S/c14-12(15)9-1-3-10(4-2-9)16-6-5-11-7-13-8-17-11/h1-4,7-8H,5-6H2,(H,14,15)
InChIKeyMPQPBDNXPRLZKL-UHFFFAOYSA-N
XLogP2.46
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-thiazol-5-yl)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(1,3-thiazol-5-yl)ethoxy]benzoic acid (CID 13457598) is 4-[2-(1,3-thiazol-5-yl)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(1,3-thiazol-5-yl)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(1,3-thiazol-5-yl)ethoxy]benzoic acid is O=C(O)c1ccc(OCCc2cncs2)cc1.
What is the InChIKey of 4-[2-(1,3-thiazol-5-yl)ethoxy]benzoic acid?
The InChIKey is MPQPBDNXPRLZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c14-12(15)9-1-3-10(4-2-9)16-6-5-11-7-13-8-17-11/h1-4,7-8H,5-6H2,(H,14,15).
What are the key properties of 4-[2-(1,3-thiazol-5-yl)ethoxy]benzoic acid?
4-[2-(1,3-thiazol-5-yl)ethoxy]benzoic acid has a molecular weight of 249.29 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-thiazol-5-yl)ethoxy]benzoic acid is sourced from PubChem (CID 13457598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).