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

C11H17NO2S — CID 116887286

IUPACmethyl 2-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methylbutanoate
SMILESCOC(=O)C(c1sc(C)nc1C)C(C)C
InChIInChI=1S/C11H17NO2S/c1-6(2)9(11(13)14-5)10-7(3)12-8(4)15-10/h6,9H,1-5H3
InChIKeyJODZPMJUICDOJH-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.67
Rot. Bonds3

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

methyl 2-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methylbutanoate (PubChem CID 116887286) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is methyl 2-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methylbutanoate
PubChem CID116887286
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Namemethyl 2-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methylbutanoate
SMILESCOC(=O)C(c1sc(C)nc1C)C(C)C
InChIInChI=1S/C11H17NO2S/c1-6(2)9(11(13)14-5)10-7(3)12-8(4)15-10/h6,9H,1-5H3
InChIKeyJODZPMJUICDOJH-UHFFFAOYSA-N
XLogP2.67
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methylbutanoate?
The IUPAC name of methyl 2-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methylbutanoate (CID 116887286) is methyl 2-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methylbutanoate is COC(=O)C(c1sc(C)nc1C)C(C)C.
What is the InChIKey of methyl 2-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methylbutanoate?
The InChIKey is JODZPMJUICDOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-6(2)9(11(13)14-5)10-7(3)12-8(4)15-10/h6,9H,1-5H3.
What are the key properties of methyl 2-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methylbutanoate?
methyl 2-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methylbutanoate has a molecular weight of 227.33 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methylbutanoate is sourced from PubChem (CID 116887286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).