[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phosphonic acid

C7H11N2O4PS — CID 22280618

IUPAC[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phosphonic acid
SMILESCc1nc(NC(=O)CP(=O)(O)O)sc1C
InChIInChI=1S/C7H11N2O4PS/c1-4-5(2)15-7(8-4)9-6(10)3-14(11,12)13/h3H2,1-2H3,(H,8,9,10)(H2,11,12,13)
InChIKeyLBOMKXMMHXZPTE-UHFFFAOYSA-N
MW250.22 g/mol
LogP0.88
Rot. Bonds3

About [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phosphonic acid

[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phosphonic acid (PubChem CID 22280618) has the molecular formula C7H11N2O4PS and a molecular weight of 250.22 g/mol. Its IUPAC name is [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phosphonic acid
PubChem CID22280618
Molecular FormulaC7H11N2O4PS
Molecular Weight250.22 g/mol
Exact Mass250.02
IUPAC Name[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phosphonic acid
SMILESCc1nc(NC(=O)CP(=O)(O)O)sc1C
InChIInChI=1S/C7H11N2O4PS/c1-4-5(2)15-7(8-4)9-6(10)3-14(11,12)13/h3H2,1-2H3,(H,8,9,10)(H2,11,12,13)
InChIKeyLBOMKXMMHXZPTE-UHFFFAOYSA-N
XLogP0.88
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phosphonic acid (CID 22280618) is [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phosphonic acid is Cc1nc(NC(=O)CP(=O)(O)O)sc1C.
What is the InChIKey of [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phosphonic acid?
The InChIKey is LBOMKXMMHXZPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N2O4PS/c1-4-5(2)15-7(8-4)9-6(10)3-14(11,12)13/h3H2,1-2H3,(H,8,9,10)(H2,11,12,13).
What are the key properties of [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phosphonic acid?
[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phosphonic acid has a molecular weight of 250.22 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 22280618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).