7-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C12H17N2O3PS3 — CID 13232944

IUPAC7-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCCSP(=O)(OCC)SCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C12H17N2O3PS3/c1-3-6-20-18(16,17-4-2)21-9-10-8-11(15)14-5-7-19-12(14)13-10/h5,7-8H,3-4,6,9H2,1-2H3
InChIKeyIHKREEQOORJARQ-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.28
Rot. Bonds8

About 7-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 13232944) has the molecular formula C12H17N2O3PS3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 7-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID13232944
Molecular FormulaC12H17N2O3PS3
Molecular Weight364.45 g/mol
Exact Mass364.01
IUPAC Name7-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCCSP(=O)(OCC)SCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C12H17N2O3PS3/c1-3-6-20-18(16,17-4-2)21-9-10-8-11(15)14-5-7-19-12(14)13-10/h5,7-8H,3-4,6,9H2,1-2H3
InChIKeyIHKREEQOORJARQ-UHFFFAOYSA-N
XLogP4.28
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.28
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-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 13232944) is 7-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCCSP(=O)(OCC)SCc1cc(=O)n2ccsc2n1.
What is the InChIKey of 7-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is IHKREEQOORJARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O3PS3/c1-3-6-20-18(16,17-4-2)21-9-10-8-11(15)14-5-7-19-12(14)13-10/h5,7-8H,3-4,6,9H2,1-2H3.
What are the key properties of 7-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 364.45 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 13232944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).