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

C9H16NO6PS — CID 70526874

IUPAC[3-(4-methoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid
SMILESCOC(=O)C1CSCN1C(=O)C(C)CP(=O)(O)O
InChIInChI=1S/C9H16NO6PS/c1-6(3-17(13,14)15)8(11)10-5-18-4-7(10)9(12)16-2/h6-7H,3-5H2,1-2H3,(H2,13,14,15)
InChIKeyLPANTWRXORYILY-UHFFFAOYSA-N
MW297.27 g/mol
LogP-0.13
Rot. Bonds4

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

[3-(4-methoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid (PubChem CID 70526874) has the molecular formula C9H16NO6PS and a molecular weight of 297.27 g/mol. Its IUPAC name is [3-(4-methoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-(4-methoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid
PubChem CID70526874
Molecular FormulaC9H16NO6PS
Molecular Weight297.27 g/mol
Exact Mass297.04
IUPAC Name[3-(4-methoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid
SMILESCOC(=O)C1CSCN1C(=O)C(C)CP(=O)(O)O
InChIInChI=1S/C9H16NO6PS/c1-6(3-17(13,14)15)8(11)10-5-18-4-7(10)9(12)16-2/h6-7H,3-5H2,1-2H3,(H2,13,14,15)
InChIKeyLPANTWRXORYILY-UHFFFAOYSA-N
XLogP-0.13
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-0.13
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-methoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid?
The IUPAC name of [3-(4-methoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid (CID 70526874) is [3-(4-methoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid.
What is the SMILES notation for [3-(4-methoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid?
The canonical SMILES for [3-(4-methoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid is COC(=O)C1CSCN1C(=O)C(C)CP(=O)(O)O.
What is the InChIKey of [3-(4-methoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid?
The InChIKey is LPANTWRXORYILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16NO6PS/c1-6(3-17(13,14)15)8(11)10-5-18-4-7(10)9(12)16-2/h6-7H,3-5H2,1-2H3,(H2,13,14,15).
What are the key properties of [3-(4-methoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid?
[3-(4-methoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid has a molecular weight of 297.27 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid is sourced from PubChem (CID 70526874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).