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

C9H10BrN2O3PS3 — CID 13232943

IUPAC6-bromo-7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOP(=S)(OC)SCc1nc2sccn2c(=O)c1Br
InChIInChI=1S/C9H10BrN2O3PS3/c1-14-16(17,15-2)19-5-6-7(10)8(13)12-3-4-18-9(12)11-6/h3-4H,5H2,1-2H3
InChIKeyWYZBJWCMLQWEOW-UHFFFAOYSA-N
MW401.27 g/mol
LogP3.27
Rot. Bonds5

About 6-bromo-7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

6-bromo-7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 13232943) has the molecular formula C9H10BrN2O3PS3 and a molecular weight of 401.27 g/mol. Its IUPAC name is 6-bromo-7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-bromo-7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID13232943
Molecular FormulaC9H10BrN2O3PS3
Molecular Weight401.27 g/mol
Exact Mass399.88
IUPAC Name6-bromo-7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOP(=S)(OC)SCc1nc2sccn2c(=O)c1Br
InChIInChI=1S/C9H10BrN2O3PS3/c1-14-16(17,15-2)19-5-6-7(10)8(13)12-3-4-18-9(12)11-6/h3-4H,5H2,1-2H3
InChIKeyWYZBJWCMLQWEOW-UHFFFAOYSA-N
XLogP3.27
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 53.27
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 6-bromo-7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-bromo-7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 13232943) is 6-bromo-7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-bromo-7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-bromo-7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is COP(=S)(OC)SCc1nc2sccn2c(=O)c1Br.
What is the InChIKey of 6-bromo-7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WYZBJWCMLQWEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN2O3PS3/c1-14-16(17,15-2)19-5-6-7(10)8(13)12-3-4-18-9(12)11-6/h3-4H,5H2,1-2H3.
What are the key properties of 6-bromo-7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
6-bromo-7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 401.27 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(dimethoxyphosphinothioylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 13232943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).