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

C9H11N2O3PS3 — CID 13232942

IUPAC7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOP(=S)(OC)SCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C9H11N2O3PS3/c1-13-15(16,14-2)18-6-7-5-8(12)11-3-4-17-9(11)10-7/h3-5H,6H2,1-2H3
InChIKeyFTCYKJJRAVDQRC-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.51
Rot. Bonds5

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

7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 13232942) has the molecular formula C9H11N2O3PS3 and a molecular weight of 322.37 g/mol. Its IUPAC name is 7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID13232942
Molecular FormulaC9H11N2O3PS3
Molecular Weight322.37 g/mol
Exact Mass321.97
IUPAC Name7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOP(=S)(OC)SCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C9H11N2O3PS3/c1-13-15(16,14-2)18-6-7-5-8(12)11-3-4-17-9(11)10-7/h3-5H,6H2,1-2H3
InChIKeyFTCYKJJRAVDQRC-UHFFFAOYSA-N
XLogP2.51
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-Methyl-5H-(1,3)thiazolo(3,2-a)pyrimidin-5-one
CID 597065
7-[(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)methyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 6468090
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N,N-diethylcarbamodithioate
CID 8891253
5-methyl-7H-[1,2-a]pyrimidin-7-one
CID 54613743
S-[(6-Chloro-5-oxo-5H-thiazolo[3,2-a]pyrimidin-7-yl)methyl] O,O-dimethyl phosphorodithioate
CID 13232940
7-(Diethoxyphosphorylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 13232941
6-Bromo-7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 13232943
7-[[Ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 13232944
7-(Diethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 13373654
7-(Diethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 13373655
7-(Sulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 24689332
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanylphosphonic acid
CID 70530987

Frequently Asked Questions

What is the IUPAC name of 7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 13232942) is 7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is COP(=S)(OC)SCc1cc(=O)n2ccsc2n1.
What is the InChIKey of 7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FTCYKJJRAVDQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N2O3PS3/c1-13-15(16,14-2)18-6-7-5-8(12)11-3-4-17-9(11)10-7/h3-5H,6H2,1-2H3.
What are the key properties of 7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 322.37 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 13232942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).