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

C6H7NO3S — CID 13017461

IUPAC3-(3-oxo-1,2-thiazol-2-yl)propanoic acid
SMILESO=C(O)CCn1sccc1=O
InChIInChI=1S/C6H7NO3S/c8-5-2-4-11-7(5)3-1-6(9)10/h2,4H,1,3H2,(H,9,10)
InChIKeyTYLPSQGERCNAEF-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.38
Rot. Bonds3

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

3-(3-oxo-1,2-thiazol-2-yl)propanoic acid (PubChem CID 13017461) has the molecular formula C6H7NO3S and a molecular weight of 173.19 g/mol. Its IUPAC name is 3-(3-oxo-1,2-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-oxo-1,2-thiazol-2-yl)propanoic acid
PubChem CID13017461
Molecular FormulaC6H7NO3S
Molecular Weight173.19 g/mol
Exact Mass173.01
IUPAC Name3-(3-oxo-1,2-thiazol-2-yl)propanoic acid
SMILESO=C(O)CCn1sccc1=O
InChIInChI=1S/C6H7NO3S/c8-5-2-4-11-7(5)3-1-6(9)10/h2,4H,1,3H2,(H,9,10)
InChIKeyTYLPSQGERCNAEF-UHFFFAOYSA-N
XLogP0.38
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-(3-Oxo-2-isothiazolyl)propanoate
CID 13017443
Methyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate;hydrochloride
CID 13017444
3-(3-Oxo-1,2-thiazol-2-yl)propanoic acid;hydrochloride
CID 13017462
3-(5-Chloro-3-oxo-1,2-thiazol-2-yl)propanoic acid
CID 95732983
3-[ethyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid
CID 115730511
3-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid
CID 115731316

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1,2-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-(3-oxo-1,2-thiazol-2-yl)propanoic acid (CID 13017461) is 3-(3-oxo-1,2-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(3-oxo-1,2-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-(3-oxo-1,2-thiazol-2-yl)propanoic acid is O=C(O)CCn1sccc1=O.
What is the InChIKey of 3-(3-oxo-1,2-thiazol-2-yl)propanoic acid?
The InChIKey is TYLPSQGERCNAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S/c8-5-2-4-11-7(5)3-1-6(9)10/h2,4H,1,3H2,(H,9,10).
What are the key properties of 3-(3-oxo-1,2-thiazol-2-yl)propanoic acid?
3-(3-oxo-1,2-thiazol-2-yl)propanoic acid has a molecular weight of 173.19 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,2-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 13017461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).