4-benzyl-2-(dimethoxyphosphorylmethyl)-1,1-dioxo-1,2-thiazolidin-3-one

C13H18NO6PS — CID 15388917

IUPAC4-benzyl-2-(dimethoxyphosphorylmethyl)-1,1-dioxo-1,2-thiazolidin-3-one
SMILESCOP(=O)(CN1C(=O)C(Cc2ccccc2)CS1(=O)=O)OC
InChIInChI=1S/C13H18NO6PS/c1-19-21(16,20-2)10-14-13(15)12(9-22(14,17)18)8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
InChIKeyIBFKAIJSQNNZHL-UHFFFAOYSA-N
MW347.33 g/mol
LogP1.46
Rot. Bonds6

About 4-benzyl-2-(dimethoxyphosphorylmethyl)-1,1-dioxo-1,2-thiazolidin-3-one

4-benzyl-2-(dimethoxyphosphorylmethyl)-1,1-dioxo-1,2-thiazolidin-3-one (PubChem CID 15388917) has the molecular formula C13H18NO6PS and a molecular weight of 347.33 g/mol. Its IUPAC name is 4-benzyl-2-(dimethoxyphosphorylmethyl)-1,1-dioxo-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name4-benzyl-2-(dimethoxyphosphorylmethyl)-1,1-dioxo-1,2-thiazolidin-3-one
PubChem CID15388917
Molecular FormulaC13H18NO6PS
Molecular Weight347.33 g/mol
Exact Mass347.06
IUPAC Name4-benzyl-2-(dimethoxyphosphorylmethyl)-1,1-dioxo-1,2-thiazolidin-3-one
SMILESCOP(=O)(CN1C(=O)C(Cc2ccccc2)CS1(=O)=O)OC
InChIInChI=1S/C13H18NO6PS/c1-19-21(16,20-2)10-14-13(15)12(9-22(14,17)18)8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
InChIKeyIBFKAIJSQNNZHL-UHFFFAOYSA-N
XLogP1.46
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(benzenesulfonyl)ethenyl]-4-benzyl-1,1-dioxo-1,2-thiazolidin-3-one
CID 15388916
3-benzyl-1-methylpyrrolidine-2,5-dione
CID 3064864
(1S,9R,9aR)-9-(dimethoxyphosphorylmethyl)-1-phenylmethoxy-1,4,9,9a-tetrahydroazeto[1,2-b]isoquinolin-2-one
CID 45379155
(2R)-2-benzyl-1-methylaziridine
CID 87174257
3-benzyl-1-ethylpyrrolidine-2,5-dione
CID 3063281
methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate
CID 15432229
[(3S)-3-benzyl-2-oxopyrrolidin-1-yl]methyl methanesulfonate
CID 57106984
3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
CID 18464420
3-benzyl-5-ethyl-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 154994700
3-benzyl-1-(2-phenylethyl)pyrrolidin-2-one
CID 59741125
[2-[(4-benzylcyclobuten-1-yl)-methylphosphoryl]cyclobut-2-en-1-yl]methylbenzene
CID 57085324
(3R)-3-benzyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 2176488

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(dimethoxyphosphorylmethyl)-1,1-dioxo-1,2-thiazolidin-3-one?
The IUPAC name of 4-benzyl-2-(dimethoxyphosphorylmethyl)-1,1-dioxo-1,2-thiazolidin-3-one (CID 15388917) is 4-benzyl-2-(dimethoxyphosphorylmethyl)-1,1-dioxo-1,2-thiazolidin-3-one.
What is the SMILES notation for 4-benzyl-2-(dimethoxyphosphorylmethyl)-1,1-dioxo-1,2-thiazolidin-3-one?
The canonical SMILES for 4-benzyl-2-(dimethoxyphosphorylmethyl)-1,1-dioxo-1,2-thiazolidin-3-one is COP(=O)(CN1C(=O)C(Cc2ccccc2)CS1(=O)=O)OC.
What is the InChIKey of 4-benzyl-2-(dimethoxyphosphorylmethyl)-1,1-dioxo-1,2-thiazolidin-3-one?
The InChIKey is IBFKAIJSQNNZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO6PS/c1-19-21(16,20-2)10-14-13(15)12(9-22(14,17)18)8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3.
What are the key properties of 4-benzyl-2-(dimethoxyphosphorylmethyl)-1,1-dioxo-1,2-thiazolidin-3-one?
4-benzyl-2-(dimethoxyphosphorylmethyl)-1,1-dioxo-1,2-thiazolidin-3-one has a molecular weight of 347.33 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(dimethoxyphosphorylmethyl)-1,1-dioxo-1,2-thiazolidin-3-one is sourced from PubChem (CID 15388917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).