[2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonoethyl]phosphonic acid

C6H11NO6P2S — CID 21288952

IUPAC[2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonoethyl]phosphonic acid
SMILESCc1nc(CC(P(=O)(O)O)P(=O)(O)O)cs1
InChIInChI=1S/C6H11NO6P2S/c1-4-7-5(3-16-4)2-6(14(8,9)10)15(11,12)13/h3,6H,2H2,1H3,(H2,8,9,10)(H2,11,12,13)
InChIKeyLGHARLOXZWNVPA-UHFFFAOYSA-N
MW287.17 g/mol
LogP0.68
Rot. Bonds4

About [2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonoethyl]phosphonic acid

[2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonoethyl]phosphonic acid (PubChem CID 21288952) has the molecular formula C6H11NO6P2S and a molecular weight of 287.17 g/mol. Its IUPAC name is [2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonoethyl]phosphonic acid
PubChem CID21288952
Molecular FormulaC6H11NO6P2S
Molecular Weight287.17 g/mol
Exact Mass286.98
IUPAC Name[2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonoethyl]phosphonic acid
SMILESCc1nc(CC(P(=O)(O)O)P(=O)(O)O)cs1
InChIInChI=1S/C6H11NO6P2S/c1-4-7-5(3-16-4)2-6(14(8,9)10)15(11,12)13/h3,6H,2H2,1H3,(H2,8,9,10)(H2,11,12,13)
InChIKeyLGHARLOXZWNVPA-UHFFFAOYSA-N
XLogP0.68
TPSA127.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 50.68
H-Bond Donors ≤ 54
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-(2-methyl-1,3-thiazol-4-yl)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonoethyl]phosphonic acid (CID 21288952) is [2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonoethyl]phosphonic acid is Cc1nc(CC(P(=O)(O)O)P(=O)(O)O)cs1.
What is the InChIKey of [2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonoethyl]phosphonic acid?
The InChIKey is LGHARLOXZWNVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO6P2S/c1-4-7-5(3-16-4)2-6(14(8,9)10)15(11,12)13/h3,6H,2H2,1H3,(H2,8,9,10)(H2,11,12,13).
What are the key properties of [2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonoethyl]phosphonic acid?
[2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonoethyl]phosphonic acid has a molecular weight of 287.17 g/mol, XLogP of 0.68, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 21288952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).