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

C6H6ClNO3S — CID 95732983

IUPAC3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoic acid
SMILESO=C(O)CCn1sc(Cl)cc1=O
InChIInChI=1S/C6H6ClNO3S/c7-4-3-5(9)8(12-4)2-1-6(10)11/h3H,1-2H2,(H,10,11)
InChIKeyLNAUVBHENGCLAS-UHFFFAOYSA-N
MW207.64 g/mol
LogP1.04
Rot. Bonds3

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

3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoic acid (PubChem CID 95732983) has the molecular formula C6H6ClNO3S and a molecular weight of 207.64 g/mol. Its IUPAC name is 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoic acid
PubChem CID95732983
Molecular FormulaC6H6ClNO3S
Molecular Weight207.64 g/mol
Exact Mass206.98
IUPAC Name3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoic acid
SMILESO=C(O)CCn1sc(Cl)cc1=O
InChIInChI=1S/C6H6ClNO3S/c7-4-3-5(9)8(12-4)2-1-6(10)11/h3H,1-2H2,(H,10,11)
InChIKeyLNAUVBHENGCLAS-UHFFFAOYSA-N
XLogP1.04
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.64
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoic acid (CID 95732983) is 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoic acid is O=C(O)CCn1sc(Cl)cc1=O.
What is the InChIKey of 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoic acid?
The InChIKey is LNAUVBHENGCLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO3S/c7-4-3-5(9)8(12-4)2-1-6(10)11/h3H,1-2H2,(H,10,11).
What are the key properties of 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoic acid?
3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoic acid has a molecular weight of 207.64 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 95732983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).