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

C10H13NO3S — CID 158686401

IUPACmethyl 4-(3,4-dimethyl-1,2-thiazol-5-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1snc(C)c1C
InChIInChI=1S/C10H13NO3S/c1-6-7(2)11-15-10(6)8(12)4-5-9(13)14-3/h4-5H2,1-3H3
InChIKeyIFUHYLITMATISB-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.90
Rot. Bonds4

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

methyl 4-(3,4-dimethyl-1,2-thiazol-5-yl)-4-oxobutanoate (PubChem CID 158686401) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is methyl 4-(3,4-dimethyl-1,2-thiazol-5-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dimethyl-1,2-thiazol-5-yl)-4-oxobutanoate
PubChem CID158686401
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Namemethyl 4-(3,4-dimethyl-1,2-thiazol-5-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1snc(C)c1C
InChIInChI=1S/C10H13NO3S/c1-6-7(2)11-15-10(6)8(12)4-5-9(13)14-3/h4-5H2,1-3H3
InChIKeyIFUHYLITMATISB-UHFFFAOYSA-N
XLogP1.90
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dimethyl-1,2-thiazol-5-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(3,4-dimethyl-1,2-thiazol-5-yl)-4-oxobutanoate (CID 158686401) is methyl 4-(3,4-dimethyl-1,2-thiazol-5-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3,4-dimethyl-1,2-thiazol-5-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(3,4-dimethyl-1,2-thiazol-5-yl)-4-oxobutanoate is COC(=O)CCC(=O)c1snc(C)c1C.
What is the InChIKey of methyl 4-(3,4-dimethyl-1,2-thiazol-5-yl)-4-oxobutanoate?
The InChIKey is IFUHYLITMATISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-6-7(2)11-15-10(6)8(12)4-5-9(13)14-3/h4-5H2,1-3H3.
What are the key properties of methyl 4-(3,4-dimethyl-1,2-thiazol-5-yl)-4-oxobutanoate?
methyl 4-(3,4-dimethyl-1,2-thiazol-5-yl)-4-oxobutanoate has a molecular weight of 227.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dimethyl-1,2-thiazol-5-yl)-4-oxobutanoate is sourced from PubChem (CID 158686401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).