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

C6H5NO3S — CID 139891821

IUPAC2-oxo-3-(1,2-thiazol-4-yl)propanoic acid
SMILESO=C(O)C(=O)Cc1cnsc1
InChIInChI=1S/C6H5NO3S/c8-5(6(9)10)1-4-2-7-11-3-4/h2-3H,1H2,(H,9,10)
InChIKeyMWUVNVKOCFJJEH-UHFFFAOYSA-N
MW171.18 g/mol
LogP0.34
Rot. Bonds3

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

2-oxo-3-(1,2-thiazol-4-yl)propanoic acid (PubChem CID 139891821) has the molecular formula C6H5NO3S and a molecular weight of 171.18 g/mol. Its IUPAC name is 2-oxo-3-(1,2-thiazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-oxo-3-(1,2-thiazol-4-yl)propanoic acid
PubChem CID139891821
Molecular FormulaC6H5NO3S
Molecular Weight171.18 g/mol
Exact Mass171.00
IUPAC Name2-oxo-3-(1,2-thiazol-4-yl)propanoic acid
SMILESO=C(O)C(=O)Cc1cnsc1
InChIInChI=1S/C6H5NO3S/c8-5(6(9)10)1-4-2-7-11-3-4/h2-3H,1H2,(H,9,10)
InChIKeyMWUVNVKOCFJJEH-UHFFFAOYSA-N
XLogP0.34
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(1,2-thiazol-4-yl)propanoic acid?
The IUPAC name of 2-oxo-3-(1,2-thiazol-4-yl)propanoic acid (CID 139891821) is 2-oxo-3-(1,2-thiazol-4-yl)propanoic acid.
What is the SMILES notation for 2-oxo-3-(1,2-thiazol-4-yl)propanoic acid?
The canonical SMILES for 2-oxo-3-(1,2-thiazol-4-yl)propanoic acid is O=C(O)C(=O)Cc1cnsc1.
What is the InChIKey of 2-oxo-3-(1,2-thiazol-4-yl)propanoic acid?
The InChIKey is MWUVNVKOCFJJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3S/c8-5(6(9)10)1-4-2-7-11-3-4/h2-3H,1H2,(H,9,10).
What are the key properties of 2-oxo-3-(1,2-thiazol-4-yl)propanoic acid?
2-oxo-3-(1,2-thiazol-4-yl)propanoic acid has a molecular weight of 171.18 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(1,2-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 139891821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).