7-(diethoxyphosphorylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C11H15N2O4PS2 — CID 13232941

IUPAC7-(diethoxyphosphorylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCOP(=O)(OCC)SCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C11H15N2O4PS2/c1-3-16-18(15,17-4-2)20-8-9-7-10(14)13-5-6-19-11(13)12-9/h5-7H,3-4,8H2,1-2H3
InChIKeyJGGOLYMZZPMQEY-UHFFFAOYSA-N
MW334.36 g/mol
LogP3.17
Rot. Bonds7

About 7-(diethoxyphosphorylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-(diethoxyphosphorylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 13232941) has the molecular formula C11H15N2O4PS2 and a molecular weight of 334.36 g/mol. Its IUPAC name is 7-(diethoxyphosphorylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-(diethoxyphosphorylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID13232941
Molecular FormulaC11H15N2O4PS2
Molecular Weight334.36 g/mol
Exact Mass334.02
IUPAC Name7-(diethoxyphosphorylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCOP(=O)(OCC)SCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C11H15N2O4PS2/c1-3-16-18(15,17-4-2)20-8-9-7-10(14)13-5-6-19-11(13)12-9/h5-7H,3-4,8H2,1-2H3
InChIKeyJGGOLYMZZPMQEY-UHFFFAOYSA-N
XLogP3.17
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(diethoxyphosphorylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-(diethoxyphosphorylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 13232941) is 7-(diethoxyphosphorylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-(diethoxyphosphorylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-(diethoxyphosphorylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCOP(=O)(OCC)SCc1cc(=O)n2ccsc2n1.
What is the InChIKey of 7-(diethoxyphosphorylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is JGGOLYMZZPMQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2O4PS2/c1-3-16-18(15,17-4-2)20-8-9-7-10(14)13-5-6-19-11(13)12-9/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 7-(diethoxyphosphorylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-(diethoxyphosphorylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 334.36 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethoxyphosphorylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 13232941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).