7-(diethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride

C11H16ClN2O3PS3 — CID 13373655

IUPAC7-(diethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
SMILESCCOP(=S)(OCC)SCc1cc(=O)n2ccsc2n1.Cl
InChIInChI=1S/C11H15N2O3PS3.ClH/c1-3-15-17(18,16-4-2)20-8-9-7-10(14)13-5-6-19-11(13)12-9;/h5-7H,3-4,8H2,1-2H3;1H
InChIKeyGNCDSJUPBAVZJU-UHFFFAOYSA-N
MW386.89 g/mol
LogP3.71
Rot. Bonds7

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

7-(diethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride (PubChem CID 13373655) has the molecular formula C11H16ClN2O3PS3 and a molecular weight of 386.89 g/mol. Its IUPAC name is 7-(diethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride.

Molecular Properties

Compound Name7-(diethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
PubChem CID13373655
Molecular FormulaC11H16ClN2O3PS3
Molecular Weight386.89 g/mol
Exact Mass385.97
IUPAC Name7-(diethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
SMILESCCOP(=S)(OCC)SCc1cc(=O)n2ccsc2n1.Cl
InChIInChI=1S/C11H15N2O3PS3.ClH/c1-3-15-17(18,16-4-2)20-8-9-7-10(14)13-5-6-19-11(13)12-9;/h5-7H,3-4,8H2,1-2H3;1H
InChIKeyGNCDSJUPBAVZJU-UHFFFAOYSA-N
XLogP3.71
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.89
LogP ≤ 53.71
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-(diethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride?
The IUPAC name of 7-(diethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride (CID 13373655) is 7-(diethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride.
What is the SMILES notation for 7-(diethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride?
The canonical SMILES for 7-(diethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride is CCOP(=S)(OCC)SCc1cc(=O)n2ccsc2n1.Cl.
What is the InChIKey of 7-(diethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride?
The InChIKey is GNCDSJUPBAVZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2O3PS3.ClH/c1-3-15-17(18,16-4-2)20-8-9-7-10(14)13-5-6-19-11(13)12-9;/h5-7H,3-4,8H2,1-2H3;1H.
What are the key properties of 7-(diethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride?
7-(diethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride has a molecular weight of 386.89 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride is sourced from PubChem (CID 13373655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).