[3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid

C10H18NO6PS — CID 70525726

IUPAC[3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid
SMILESCCOC(=O)C1CSCN1C(=O)C(C)CP(=O)(O)O
InChIInChI=1S/C10H18NO6PS/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)
InChIKeyCHKPAPPJMIVXAU-UHFFFAOYSA-N
MW311.30 g/mol
LogP0.26
Rot. Bonds5

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

[3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid (PubChem CID 70525726) has the molecular formula C10H18NO6PS and a molecular weight of 311.30 g/mol. Its IUPAC name is [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid
PubChem CID70525726
Molecular FormulaC10H18NO6PS
Molecular Weight311.30 g/mol
Exact Mass311.06
IUPAC Name[3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid
SMILESCCOC(=O)C1CSCN1C(=O)C(C)CP(=O)(O)O
InChIInChI=1S/C10H18NO6PS/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)
InChIKeyCHKPAPPJMIVXAU-UHFFFAOYSA-N
XLogP0.26
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid?
The IUPAC name of [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid (CID 70525726) is [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid.
What is the SMILES notation for [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid?
The canonical SMILES for [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid is CCOC(=O)C1CSCN1C(=O)C(C)CP(=O)(O)O.
What is the InChIKey of [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid?
The InChIKey is CHKPAPPJMIVXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18NO6PS/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).
What are the key properties of [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid?
[3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid has a molecular weight of 311.30 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid is sourced from PubChem (CID 70525726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).