sodium [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]-hydroxyphosphinate

C10H17NNaO6PS — CID 70525727

IUPACsodium [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]-hydroxyphosphinate
SMILESCCOC(=O)C1CSCN1C(=O)C(C)CP(=O)([O-])O.[Na+]
InChIInChI=1S/C10H18NO6PS.Na/c1-3-17-10(13)8-5-19-6-11(8)9(12)7(2)4-18(14,15)16;/h7-8H,3-6H2,1-2H3,(H2,14,15,16);/q;+1/p-1
InChIKeyXJJUGLXYSJVKHL-UHFFFAOYSA-M
MW333.28 g/mol
LogP-3.36
Rot. Bonds5

About sodium [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]-hydroxyphosphinate

sodium [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]-hydroxyphosphinate (PubChem CID 70525727) has the molecular formula C10H17NNaO6PS and a molecular weight of 333.28 g/mol. Its IUPAC name is sodium [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]-hydroxyphosphinate.

Molecular Properties

Compound Namesodium [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]-hydroxyphosphinate
PubChem CID70525727
Molecular FormulaC10H17NNaO6PS
Molecular Weight333.28 g/mol
Exact Mass333.04
IUPAC Namesodium [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]-hydroxyphosphinate
SMILESCCOC(=O)C1CSCN1C(=O)C(C)CP(=O)([O-])O.[Na+]
InChIInChI=1S/C10H18NO6PS.Na/c1-3-17-10(13)8-5-19-6-11(8)9(12)7(2)4-18(14,15)16;/h7-8H,3-6H2,1-2H3,(H2,14,15,16);/q;+1/p-1
InChIKeyXJJUGLXYSJVKHL-UHFFFAOYSA-M
XLogP-3.36
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 5-3.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]-hydroxyphosphinate?
The IUPAC name of sodium [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]-hydroxyphosphinate (CID 70525727) is sodium [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]-hydroxyphosphinate.
What is the SMILES notation for sodium [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]-hydroxyphosphinate?
The canonical SMILES for sodium [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]-hydroxyphosphinate is CCOC(=O)C1CSCN1C(=O)C(C)CP(=O)([O-])O.[Na+].
What is the InChIKey of sodium [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]-hydroxyphosphinate?
The InChIKey is XJJUGLXYSJVKHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18NO6PS.Na/c1-3-17-10(13)8-5-19-6-11(8)9(12)7(2)4-18(14,15)16;/h7-8H,3-6H2,1-2H3,(H2,14,15,16);/q;+1/p-1.
What are the key properties of sodium [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]-hydroxyphosphinate?
sodium [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]-hydroxyphosphinate has a molecular weight of 333.28 g/mol, XLogP of -3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]-hydroxyphosphinate is sourced from PubChem (CID 70525727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).