1-[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylbutan-1-one

C13H15NO2S — CID 170582471

IUPAC1-[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1sc(-c2ccco2)nc1C
InChIInChI=1S/C13H15NO2S/c1-4-8(2)11(15)12-9(3)14-13(17-12)10-6-5-7-16-10/h5-8H,4H2,1-3H3
InChIKeyPXLNXSTWIWDUBY-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.94
Rot. Bonds4

About 1-[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylbutan-1-one

1-[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylbutan-1-one (PubChem CID 170582471) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylbutan-1-one
PubChem CID170582471
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name1-[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1sc(-c2ccco2)nc1C
InChIInChI=1S/C13H15NO2S/c1-4-8(2)11(15)12-9(3)14-13(17-12)10-6-5-7-16-10/h5-8H,4H2,1-3H3
InChIKeyPXLNXSTWIWDUBY-UHFFFAOYSA-N
XLogP3.94
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylbutan-1-one (CID 170582471) is 1-[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylbutan-1-one is CCC(C)C(=O)c1sc(-c2ccco2)nc1C.
What is the InChIKey of 1-[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylbutan-1-one?
The InChIKey is PXLNXSTWIWDUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-4-8(2)11(15)12-9(3)14-13(17-12)10-6-5-7-16-10/h5-8H,4H2,1-3H3.
What are the key properties of 1-[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylbutan-1-one?
1-[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylbutan-1-one has a molecular weight of 249.33 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylbutan-1-one is sourced from PubChem (CID 170582471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).