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

C9H11N2Na2O5PS — CID 73348998

IUPACdisodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-phosphonatopropanamide
SMILESCC(=O)c1sc(NC(=O)CCP(=O)([O-])[O-])nc1C.[Na+].[Na+]
InChIInChI=1S/C9H13N2O5PS.2Na/c1-5-8(6(2)12)18-9(10-5)11-7(13)3-4-17(14,15)16;;/h3-4H2,1-2H3,(H,10,11,13)(H2,14,15,16);;/q;2*+1/p-2
InChIKeyBNARXSJEFFHHJH-UHFFFAOYSA-L
MW336.22 g/mol
LogP-6.10
Rot. Bonds5

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

disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-phosphonatopropanamide (PubChem CID 73348998) has the molecular formula C9H11N2Na2O5PS and a molecular weight of 336.22 g/mol. Its IUPAC name is disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-phosphonatopropanamide.

Molecular Properties

Compound Namedisodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-phosphonatopropanamide
PubChem CID73348998
Molecular FormulaC9H11N2Na2O5PS
Molecular Weight336.22 g/mol
Exact Mass335.99
IUPAC Namedisodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-phosphonatopropanamide
SMILESCC(=O)c1sc(NC(=O)CCP(=O)([O-])[O-])nc1C.[Na+].[Na+]
InChIInChI=1S/C9H13N2O5PS.2Na/c1-5-8(6(2)12)18-9(10-5)11-7(13)3-4-17(14,15)16;;/h3-4H2,1-2H3,(H,10,11,13)(H2,14,15,16);;/q;2*+1/p-2
InChIKeyBNARXSJEFFHHJH-UHFFFAOYSA-L
XLogP-6.10
TPSA122.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 5-6.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-phosphonatopropanamide?
The IUPAC name of disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-phosphonatopropanamide (CID 73348998) is disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-phosphonatopropanamide.
What is the SMILES notation for disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-phosphonatopropanamide?
The canonical SMILES for disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-phosphonatopropanamide is CC(=O)c1sc(NC(=O)CCP(=O)([O-])[O-])nc1C.[Na+].[Na+].
What is the InChIKey of disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-phosphonatopropanamide?
The InChIKey is BNARXSJEFFHHJH-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H13N2O5PS.2Na/c1-5-8(6(2)12)18-9(10-5)11-7(13)3-4-17(14,15)16;;/h3-4H2,1-2H3,(H,10,11,13)(H2,14,15,16);;/q;2*+1/p-2.
What are the key properties of disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-phosphonatopropanamide?
disodium;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-phosphonatopropanamide has a molecular weight of 336.22 g/mol, XLogP of -6.10, 5 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)-3-phosphonatopropanamide is sourced from PubChem (CID 73348998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).