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

C6H8ClNO3S — CID 13017462

IUPAC3-(3-oxo-1,2-thiazol-2-yl)propanoic acid;hydrochloride
SMILESCl.O=C(O)CCn1sccc1=O
InChIInChI=1S/C6H7NO3S.ClH/c8-5-2-4-11-7(5)3-1-6(9)10;/h2,4H,1,3H2,(H,9,10);1H
InChIKeyRXTXQRXJGOHSIY-UHFFFAOYSA-N
MW209.65 g/mol
LogP0.81
Rot. Bonds3

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

3-(3-oxo-1,2-thiazol-2-yl)propanoic acid;hydrochloride (PubChem CID 13017462) has the molecular formula C6H8ClNO3S and a molecular weight of 209.65 g/mol. Its IUPAC name is 3-(3-oxo-1,2-thiazol-2-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(3-oxo-1,2-thiazol-2-yl)propanoic acid;hydrochloride
PubChem CID13017462
Molecular FormulaC6H8ClNO3S
Molecular Weight209.65 g/mol
Exact Mass208.99
IUPAC Name3-(3-oxo-1,2-thiazol-2-yl)propanoic acid;hydrochloride
SMILESCl.O=C(O)CCn1sccc1=O
InChIInChI=1S/C6H7NO3S.ClH/c8-5-2-4-11-7(5)3-1-6(9)10;/h2,4H,1,3H2,(H,9,10);1H
InChIKeyRXTXQRXJGOHSIY-UHFFFAOYSA-N
XLogP0.81
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.65
LogP ≤ 50.81
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
CID 13017461
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;hydrochloride?
The IUPAC name of 3-(3-oxo-1,2-thiazol-2-yl)propanoic acid;hydrochloride (CID 13017462) is 3-(3-oxo-1,2-thiazol-2-yl)propanoic acid;hydrochloride.
What is the SMILES notation for 3-(3-oxo-1,2-thiazol-2-yl)propanoic acid;hydrochloride?
The canonical SMILES for 3-(3-oxo-1,2-thiazol-2-yl)propanoic acid;hydrochloride is Cl.O=C(O)CCn1sccc1=O.
What is the InChIKey of 3-(3-oxo-1,2-thiazol-2-yl)propanoic acid;hydrochloride?
The InChIKey is RXTXQRXJGOHSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S.ClH/c8-5-2-4-11-7(5)3-1-6(9)10;/h2,4H,1,3H2,(H,9,10);1H.
What are the key properties of 3-(3-oxo-1,2-thiazol-2-yl)propanoic acid;hydrochloride?
3-(3-oxo-1,2-thiazol-2-yl)propanoic acid;hydrochloride has a molecular weight of 209.65 g/mol, XLogP of 0.81, 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;hydrochloride is sourced from PubChem (CID 13017462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).