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

C8H9NO3S — CID 82658265

IUPACmethyl 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1csc(C)n1
InChIInChI=1S/C8H9NO3S/c1-5-9-6(4-13-5)7(10)3-8(11)12-2/h4H,3H2,1-2H3
InChIKeyCHQKFKRIPZMDRY-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.20
Rot. Bonds3

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

methyl 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanoate (PubChem CID 82658265) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is methyl 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanoate
PubChem CID82658265
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Namemethyl 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1csc(C)n1
InChIInChI=1S/C8H9NO3S/c1-5-9-6(4-13-5)7(10)3-8(11)12-2/h4H,3H2,1-2H3
InChIKeyCHQKFKRIPZMDRY-UHFFFAOYSA-N
XLogP1.20
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.20
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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Related Compounds

methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 14812829
N,2-dimethyl-1,3-thiazole-4-carboxamide;methanol
CID 90101890
3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanenitrile
CID 82414227
methyl 5-(2-methyl-1,3-thiazole-4-carbonyl)furan-2-carboxylate
CID 106946619
2-(4-bromophenyl)-1-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 105078985
2-(4-bromothiophen-2-yl)-1-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 105092482
tert-butyl N-[3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropyl]carbamate
CID 165465018
N-(2-bromoethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 65198942
methyl 3-(6-methoxypyrazin-2-yl)-3-oxopropanoate
CID 21398889
ethyl (2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]propanoate
CID 94211552
methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobutanoate
CID 47290724
1-(3-ethyl-1-methylpyrazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)propane-1,3-dione
CID 102810732

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanoate (CID 82658265) is methyl 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanoate is COC(=O)CC(=O)c1csc(C)n1.
What is the InChIKey of methyl 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanoate?
The InChIKey is CHQKFKRIPZMDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-5-9-6(4-13-5)7(10)3-8(11)12-2/h4H,3H2,1-2H3.
What are the key properties of methyl 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanoate?
methyl 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanoate has a molecular weight of 199.23 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanoate is sourced from PubChem (CID 82658265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).