methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxopropanoate

C9H11NO3S — CID 46949917

IUPACmethyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1sc(C)nc1C
InChIInChI=1S/C9H11NO3S/c1-5-9(14-6(2)10-5)7(11)4-8(12)13-3/h4H2,1-3H3
InChIKeyOQYCOBWQDNFXBM-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.51
Rot. Bonds3

About methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxopropanoate

methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxopropanoate (PubChem CID 46949917) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxopropanoate
PubChem CID46949917
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Namemethyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1sc(C)nc1C
InChIInChI=1S/C9H11NO3S/c1-5-9(14-6(2)10-5)7(11)4-8(12)13-3/h4H2,1-3H3
InChIKeyOQYCOBWQDNFXBM-UHFFFAOYSA-N
XLogP1.51
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxopropanoate (CID 46949917) is methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxopropanoate is COC(=O)CC(=O)c1sc(C)nc1C.
What is the InChIKey of methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxopropanoate?
The InChIKey is OQYCOBWQDNFXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-5-9(14-6(2)10-5)7(11)4-8(12)13-3/h4H2,1-3H3.
What are the key properties of methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxopropanoate?
methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxopropanoate has a molecular weight of 213.26 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxopropanoate is sourced from PubChem (CID 46949917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).