[(4-ethyl-1,3-thiazol-2-yl)-phosphonomethyl]phosphonic acid

C6H11NO6P2S — CID 18788103

IUPAC[(4-ethyl-1,3-thiazol-2-yl)-phosphonomethyl]phosphonic acid
SMILESCCc1csc(C(P(=O)(O)O)P(=O)(O)O)n1
InChIInChI=1S/C6H11NO6P2S/c1-2-4-3-16-5(7-4)6(14(8,9)10)15(11,12)13/h3,6H,2H2,1H3,(H2,8,9,10)(H2,11,12,13)
InChIKeyHTLOHJIDWYYXKS-UHFFFAOYSA-N
MW287.17 g/mol
LogP1.06
Rot. Bonds4

About [(4-ethyl-1,3-thiazol-2-yl)-phosphonomethyl]phosphonic acid

[(4-ethyl-1,3-thiazol-2-yl)-phosphonomethyl]phosphonic acid (PubChem CID 18788103) has the molecular formula C6H11NO6P2S and a molecular weight of 287.17 g/mol. Its IUPAC name is [(4-ethyl-1,3-thiazol-2-yl)-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[(4-ethyl-1,3-thiazol-2-yl)-phosphonomethyl]phosphonic acid
PubChem CID18788103
Molecular FormulaC6H11NO6P2S
Molecular Weight287.17 g/mol
Exact Mass286.98
IUPAC Name[(4-ethyl-1,3-thiazol-2-yl)-phosphonomethyl]phosphonic acid
SMILESCCc1csc(C(P(=O)(O)O)P(=O)(O)O)n1
InChIInChI=1S/C6H11NO6P2S/c1-2-4-3-16-5(7-4)6(14(8,9)10)15(11,12)13/h3,6H,2H2,1H3,(H2,8,9,10)(H2,11,12,13)
InChIKeyHTLOHJIDWYYXKS-UHFFFAOYSA-N
XLogP1.06
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 ≤ 51.06
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 [(4-ethyl-1,3-thiazol-2-yl)-phosphonomethyl]phosphonic acid?
The IUPAC name of [(4-ethyl-1,3-thiazol-2-yl)-phosphonomethyl]phosphonic acid (CID 18788103) is [(4-ethyl-1,3-thiazol-2-yl)-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [(4-ethyl-1,3-thiazol-2-yl)-phosphonomethyl]phosphonic acid?
The canonical SMILES for [(4-ethyl-1,3-thiazol-2-yl)-phosphonomethyl]phosphonic acid is CCc1csc(C(P(=O)(O)O)P(=O)(O)O)n1.
What is the InChIKey of [(4-ethyl-1,3-thiazol-2-yl)-phosphonomethyl]phosphonic acid?
The InChIKey is HTLOHJIDWYYXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO6P2S/c1-2-4-3-16-5(7-4)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 [(4-ethyl-1,3-thiazol-2-yl)-phosphonomethyl]phosphonic acid?
[(4-ethyl-1,3-thiazol-2-yl)-phosphonomethyl]phosphonic acid has a molecular weight of 287.17 g/mol, XLogP of 1.06, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-ethyl-1,3-thiazol-2-yl)-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 18788103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).