methyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate

C7H9NO3S — CID 13017443

IUPACmethyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate
SMILESCOC(=O)CCn1sccc1=O
InChIInChI=1S/C7H9NO3S/c1-11-7(10)2-4-8-6(9)3-5-12-8/h3,5H,2,4H2,1H3
InChIKeyYBWFJOGNQAGCGM-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.47
Rot. Bonds3

About methyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate

methyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate (PubChem CID 13017443) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is methyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate
PubChem CID13017443
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Namemethyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate
SMILESCOC(=O)CCn1sccc1=O
InChIInChI=1S/C7H9NO3S/c1-11-7(10)2-4-8-6(9)3-5-12-8/h3,5H,2,4H2,1H3
InChIKeyYBWFJOGNQAGCGM-UHFFFAOYSA-N
XLogP0.47
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-(5-chloro-3-oxoisothiazol-2(3H)-yl)propanoate
CID 42609916
Methyl 4-(3-oxoisothiazol-2(3H)-yl)butanoate
CID 19425176
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-(3-Oxo-1,2-thiazol-2-yl)propanoic acid;hydrochloride
CID 13017462
Butyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate
CID 13017463

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate?
The IUPAC name of methyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate (CID 13017443) is methyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate?
The canonical SMILES for methyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate is COC(=O)CCn1sccc1=O.
What is the InChIKey of methyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate?
The InChIKey is YBWFJOGNQAGCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-11-7(10)2-4-8-6(9)3-5-12-8/h3,5H,2,4H2,1H3.
What are the key properties of methyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate?
methyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate has a molecular weight of 187.22 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate is sourced from PubChem (CID 13017443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).