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

C8H9NO3S — CID 82658264

IUPACmethyl 3-(4-methyl-1,2-thiazol-3-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1nscc1C
InChIInChI=1S/C8H9NO3S/c1-5-4-13-9-8(5)6(10)3-7(11)12-2/h4H,3H2,1-2H3
InChIKeyDFQBNTFCKUROLC-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.20
Rot. Bonds3

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

methyl 3-(4-methyl-1,2-thiazol-3-yl)-3-oxopropanoate (PubChem CID 82658264) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is methyl 3-(4-methyl-1,2-thiazol-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-methyl-1,2-thiazol-3-yl)-3-oxopropanoate
PubChem CID82658264
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Namemethyl 3-(4-methyl-1,2-thiazol-3-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1nscc1C
InChIInChI=1S/C8H9NO3S/c1-5-4-13-9-8(5)6(10)3-7(11)12-2/h4H,3H2,1-2H3
InChIKeyDFQBNTFCKUROLC-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 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanoate
CID 82658265
methyl 3-(2,5-dimethyltriazol-4-yl)-3-oxopropanoate
CID 82657809
methyl 3-(5-hydroxypyrimidin-4-yl)-3-oxopropanoate
CID 82657515
methyl 4-propan-2-yl-1,2-thiazole-3-carboxylate
CID 90076408
methyl 2-(2,1-benzothiazol-7-yl)acetate
CID 134110087
methyl 4-(3,4-dimethyl-1,2-thiazol-5-yl)-4-oxobutanoate
CID 158686401
methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobutanoate
CID 47290724
methyl 3-(2-methylphenyl)-3-oxopropanoate;1-phenylpropan-1-one
CID 160854599
methyl 2-(1,2-thiazol-3-yl)acetate
CID 71352802
methyl 3-oxo-3-(2H-triazol-4-yl)propanoate
CID 82652977
methyl 2-[4-(2-methoxy-2-oxoethyl)thiophen-3-yl]acetate
CID 100929989
CID 87726616
CID 87726616

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methyl-1,2-thiazol-3-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(4-methyl-1,2-thiazol-3-yl)-3-oxopropanoate (CID 82658264) is methyl 3-(4-methyl-1,2-thiazol-3-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-methyl-1,2-thiazol-3-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-methyl-1,2-thiazol-3-yl)-3-oxopropanoate is COC(=O)CC(=O)c1nscc1C.
What is the InChIKey of methyl 3-(4-methyl-1,2-thiazol-3-yl)-3-oxopropanoate?
The InChIKey is DFQBNTFCKUROLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-5-4-13-9-8(5)6(10)3-7(11)12-2/h4H,3H2,1-2H3.
What are the key properties of methyl 3-(4-methyl-1,2-thiazol-3-yl)-3-oxopropanoate?
methyl 3-(4-methyl-1,2-thiazol-3-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-(4-methyl-1,2-thiazol-3-yl)-3-oxopropanoate is sourced from PubChem (CID 82658264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).