4-methyl-3-(3-oxopentan-2-yl)-1,3-thiazol-2-one

C9H13NO2S — CID 64866724

IUPAC4-methyl-3-(3-oxopentan-2-yl)-1,3-thiazol-2-one
SMILESCCC(=O)C(C)n1c(C)csc1=O
InChIInChI=1S/C9H13NO2S/c1-4-8(11)7(3)10-6(2)5-13-9(10)12/h5,7H,4H2,1-3H3
InChIKeyDBHAZPIEAQKRGT-UHFFFAOYSA-N
MW199.27 g/mol
LogP1.76
Rot. Bonds3

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

4-methyl-3-(3-oxopentan-2-yl)-1,3-thiazol-2-one (PubChem CID 64866724) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 4-methyl-3-(3-oxopentan-2-yl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-methyl-3-(3-oxopentan-2-yl)-1,3-thiazol-2-one
PubChem CID64866724
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name4-methyl-3-(3-oxopentan-2-yl)-1,3-thiazol-2-one
SMILESCCC(=O)C(C)n1c(C)csc1=O
InChIInChI=1S/C9H13NO2S/c1-4-8(11)7(3)10-6(2)5-13-9(10)12/h5,7H,4H2,1-3H3
InChIKeyDBHAZPIEAQKRGT-UHFFFAOYSA-N
XLogP1.76
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-oxopentan-2-yl)-1,3-thiazol-2-one?
The IUPAC name of 4-methyl-3-(3-oxopentan-2-yl)-1,3-thiazol-2-one (CID 64866724) is 4-methyl-3-(3-oxopentan-2-yl)-1,3-thiazol-2-one.
What is the SMILES notation for 4-methyl-3-(3-oxopentan-2-yl)-1,3-thiazol-2-one?
The canonical SMILES for 4-methyl-3-(3-oxopentan-2-yl)-1,3-thiazol-2-one is CCC(=O)C(C)n1c(C)csc1=O.
What is the InChIKey of 4-methyl-3-(3-oxopentan-2-yl)-1,3-thiazol-2-one?
The InChIKey is DBHAZPIEAQKRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-4-8(11)7(3)10-6(2)5-13-9(10)12/h5,7H,4H2,1-3H3.
What are the key properties of 4-methyl-3-(3-oxopentan-2-yl)-1,3-thiazol-2-one?
4-methyl-3-(3-oxopentan-2-yl)-1,3-thiazol-2-one has a molecular weight of 199.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-oxopentan-2-yl)-1,3-thiazol-2-one is sourced from PubChem (CID 64866724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).