2-oxo-3-(1,2-thiazol-5-yl)propanoic acid

C6H5NO3S — CID 139891815

IUPAC2-oxo-3-(1,2-thiazol-5-yl)propanoic acid
SMILESO=C(O)C(=O)Cc1ccns1
InChIInChI=1S/C6H5NO3S/c8-5(6(9)10)3-4-1-2-7-11-4/h1-2H,3H2,(H,9,10)
InChIKeyAYLWPDTZDQSRIF-UHFFFAOYSA-N
MW171.18 g/mol
LogP0.34
Rot. Bonds3

About 2-oxo-3-(1,2-thiazol-5-yl)propanoic acid

2-oxo-3-(1,2-thiazol-5-yl)propanoic acid (PubChem CID 139891815) has the molecular formula C6H5NO3S and a molecular weight of 171.18 g/mol. Its IUPAC name is 2-oxo-3-(1,2-thiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-oxo-3-(1,2-thiazol-5-yl)propanoic acid
PubChem CID139891815
Molecular FormulaC6H5NO3S
Molecular Weight171.18 g/mol
Exact Mass171.00
IUPAC Name2-oxo-3-(1,2-thiazol-5-yl)propanoic acid
SMILESO=C(O)C(=O)Cc1ccns1
InChIInChI=1S/C6H5NO3S/c8-5(6(9)10)3-4-1-2-7-11-4/h1-2H,3H2,(H,9,10)
InChIKeyAYLWPDTZDQSRIF-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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Related Compounds

2-(1,2-Thiazol-5-yl)acetic acid
CID 20389339
2,2-Difluoro-2-(1,2-thiazol-5-yl)acetic acid
CID 130797468
2-Fluoro-2-(1,2-thiazol-5-yl)acetic acid
CID 130989408
2,2-Difluoro-3-(1,2-thiazol-5-yl)propanoic acid
CID 165462133
3-(Isothiazol-5-yl)propanoic acid
CID 82415931
2-Amino-3-(1,2-thiazol-5-yl)propanoic acid
CID 55267631
3-(1,2-Thiazol-5-yl)butanoic acid
CID 82598396
3-Amino-3-(1,2-thiazol-5-yl)propanoic acid
CID 82598484
Methyl 2-(isothiazol-5-yl)acetate
CID 85943383
(2S)-2-amino-3-(1,2-thiazol-5-yl)propanoic acid
CID 93985584
(2R)-2-amino-3-(1,2-thiazol-5-yl)propanoic acid
CID 93985585
(3R)-3-amino-3-(1,2-thiazol-5-yl)propanoic acid
CID 96740689

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(1,2-thiazol-5-yl)propanoic acid?
The IUPAC name of 2-oxo-3-(1,2-thiazol-5-yl)propanoic acid (CID 139891815) is 2-oxo-3-(1,2-thiazol-5-yl)propanoic acid.
What is the SMILES notation for 2-oxo-3-(1,2-thiazol-5-yl)propanoic acid?
The canonical SMILES for 2-oxo-3-(1,2-thiazol-5-yl)propanoic acid is O=C(O)C(=O)Cc1ccns1.
What is the InChIKey of 2-oxo-3-(1,2-thiazol-5-yl)propanoic acid?
The InChIKey is AYLWPDTZDQSRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3S/c8-5(6(9)10)3-4-1-2-7-11-4/h1-2H,3H2,(H,9,10).
What are the key properties of 2-oxo-3-(1,2-thiazol-5-yl)propanoic acid?
2-oxo-3-(1,2-thiazol-5-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-5-yl)propanoic acid is sourced from PubChem (CID 139891815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).