7-hexyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C12H16N2OS — CID 12967851

IUPAC7-hexyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCCCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C12H16N2OS/c1-2-3-4-5-6-10-9-11(15)14-7-8-16-12(14)13-10/h7-9H,2-6H2,1H3
InChIKeyXPLSQOJIKAHNES-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.88
Rot. Bonds5

About 7-hexyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-hexyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 12967851) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 7-hexyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-hexyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID12967851
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name7-hexyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCCCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C12H16N2OS/c1-2-3-4-5-6-10-9-11(15)14-7-8-16-12(14)13-10/h7-9H,2-6H2,1H3
InChIKeyXPLSQOJIKAHNES-UHFFFAOYSA-N
XLogP2.88
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hexyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-hexyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 12967851) is 7-hexyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-hexyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-hexyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCCCCCc1cc(=O)n2ccsc2n1.
What is the InChIKey of 7-hexyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XPLSQOJIKAHNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-2-3-4-5-6-10-9-11(15)14-7-8-16-12(14)13-10/h7-9H,2-6H2,1H3.
What are the key properties of 7-hexyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-hexyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 236.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 12967851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).