4-(1,3-thiazol-2-yl)but-2-ynoic acid

C7H5NO2S — CID 79824854

IUPAC4-(1,3-thiazol-2-yl)but-2-ynoic acid
SMILESO=C(O)C#CCc1nccs1
InChIInChI=1S/C7H5NO2S/c9-7(10)3-1-2-6-8-4-5-11-6/h4-5H,2H2,(H,9,10)
InChIKeyWYBPLHGBEPBDMN-UHFFFAOYSA-N
MW167.19 g/mol
LogP0.77
Rot. Bonds1

About 4-(1,3-thiazol-2-yl)but-2-ynoic acid

4-(1,3-thiazol-2-yl)but-2-ynoic acid (PubChem CID 79824854) has the molecular formula C7H5NO2S and a molecular weight of 167.19 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-yl)but-2-ynoic acid.

Molecular Properties

Compound Name4-(1,3-thiazol-2-yl)but-2-ynoic acid
PubChem CID79824854
Molecular FormulaC7H5NO2S
Molecular Weight167.19 g/mol
Exact Mass167.00
IUPAC Name4-(1,3-thiazol-2-yl)but-2-ynoic acid
SMILESO=C(O)C#CCc1nccs1
InChIInChI=1S/C7H5NO2S/c9-7(10)3-1-2-6-8-4-5-11-6/h4-5H,2H2,(H,9,10)
InChIKeyWYBPLHGBEPBDMN-UHFFFAOYSA-N
XLogP0.77
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-2-yl)but-2-ynoic acid?
The IUPAC name of 4-(1,3-thiazol-2-yl)but-2-ynoic acid (CID 79824854) is 4-(1,3-thiazol-2-yl)but-2-ynoic acid.
What is the SMILES notation for 4-(1,3-thiazol-2-yl)but-2-ynoic acid?
The canonical SMILES for 4-(1,3-thiazol-2-yl)but-2-ynoic acid is O=C(O)C#CCc1nccs1.
What is the InChIKey of 4-(1,3-thiazol-2-yl)but-2-ynoic acid?
The InChIKey is WYBPLHGBEPBDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2S/c9-7(10)3-1-2-6-8-4-5-11-6/h4-5H,2H2,(H,9,10).
What are the key properties of 4-(1,3-thiazol-2-yl)but-2-ynoic acid?
4-(1,3-thiazol-2-yl)but-2-ynoic acid has a molecular weight of 167.19 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-2-yl)but-2-ynoic acid is sourced from PubChem (CID 79824854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).