disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phosphonatoacetamide

C8H9N2Na2O5PS — CID 53317820

IUPACdisodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phosphonatoacetamide
SMILESCC(=O)c1sc(NC(=O)CP(=O)([O-])[O-])nc1C.[Na+].[Na+]
InChIInChI=1S/C8H11N2O5PS.2Na/c1-4-7(5(2)11)17-8(9-4)10-6(12)3-16(13,14)15;;/h3H2,1-2H3,(H,9,10,12)(H2,13,14,15);;/q;2*+1/p-2
InChIKeySKMYJVCUDABHAQ-UHFFFAOYSA-L
MW322.19 g/mol
LogP-6.49
Rot. Bonds4

About disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phosphonatoacetamide

disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phosphonatoacetamide (PubChem CID 53317820) has the molecular formula C8H9N2Na2O5PS and a molecular weight of 322.19 g/mol. Its IUPAC name is disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phosphonatoacetamide.

Molecular Properties

Compound Namedisodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phosphonatoacetamide
PubChem CID53317820
Molecular FormulaC8H9N2Na2O5PS
Molecular Weight322.19 g/mol
Exact Mass321.98
IUPAC Namedisodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phosphonatoacetamide
SMILESCC(=O)c1sc(NC(=O)CP(=O)([O-])[O-])nc1C.[Na+].[Na+]
InChIInChI=1S/C8H11N2O5PS.2Na/c1-4-7(5(2)11)17-8(9-4)10-6(12)3-16(13,14)15;;/h3H2,1-2H3,(H,9,10,12)(H2,13,14,15);;/q;2*+1/p-2
InChIKeySKMYJVCUDABHAQ-UHFFFAOYSA-L
XLogP-6.49
TPSA122.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 5-6.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phosphonatoacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phosphonatoacetamide?
The IUPAC name of disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phosphonatoacetamide (CID 53317820) is disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phosphonatoacetamide.
What is the SMILES notation for disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phosphonatoacetamide?
The canonical SMILES for disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phosphonatoacetamide is CC(=O)c1sc(NC(=O)CP(=O)([O-])[O-])nc1C.[Na+].[Na+].
What is the InChIKey of disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phosphonatoacetamide?
The InChIKey is SKMYJVCUDABHAQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H11N2O5PS.2Na/c1-4-7(5(2)11)17-8(9-4)10-6(12)3-16(13,14)15;;/h3H2,1-2H3,(H,9,10,12)(H2,13,14,15);;/q;2*+1/p-2.
What are the key properties of disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phosphonatoacetamide?
disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phosphonatoacetamide has a molecular weight of 322.19 g/mol, XLogP of -6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phosphonatoacetamide is sourced from PubChem (CID 53317820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).