1-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)butane-1,3-dione

C11H10N2O3S — CID 11299688

IUPAC1-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1c(C)nc2sccn2c1=O
InChIInChI=1S/C11H10N2O3S/c1-6(14)5-8(15)9-7(2)12-11-13(10(9)16)3-4-17-11/h3-4H,5H2,1-2H3
InChIKeyQSRMOQNMXWTZSY-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.23
Rot. Bonds3

About 1-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)butane-1,3-dione

1-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)butane-1,3-dione (PubChem CID 11299688) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 1-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)butane-1,3-dione
PubChem CID11299688
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name1-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1c(C)nc2sccn2c1=O
InChIInChI=1S/C11H10N2O3S/c1-6(14)5-8(15)9-7(2)12-11-13(10(9)16)3-4-17-11/h3-4H,5H2,1-2H3
InChIKeyQSRMOQNMXWTZSY-UHFFFAOYSA-N
XLogP1.23
TPSA68.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)butane-1,3-dione?
The IUPAC name of 1-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)butane-1,3-dione (CID 11299688) is 1-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)butane-1,3-dione.
What is the SMILES notation for 1-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)butane-1,3-dione?
The canonical SMILES for 1-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)butane-1,3-dione is CC(=O)CC(=O)c1c(C)nc2sccn2c1=O.
What is the InChIKey of 1-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)butane-1,3-dione?
The InChIKey is QSRMOQNMXWTZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-6(14)5-8(15)9-7(2)12-11-13(10(9)16)3-4-17-11/h3-4H,5H2,1-2H3.
What are the key properties of 1-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)butane-1,3-dione?
1-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)butane-1,3-dione has a molecular weight of 250.28 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)butane-1,3-dione is sourced from PubChem (CID 11299688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).