(2-methyl-1,3-thiazol-4-yl)methylphosphonic acid

C5H8NO3PS — CID 22121300

IUPAC(2-methyl-1,3-thiazol-4-yl)methylphosphonic acid
SMILESCc1nc(CP(=O)(O)O)cs1
InChIInChI=1S/C5H8NO3PS/c1-4-6-5(3-11-4)2-10(7,8)9/h3H,2H2,1H3,(H2,7,8,9)
InChIKeyPWIUAUHPHJWFFG-UHFFFAOYSA-N
MW193.16 g/mol
LogP1.13
Rot. Bonds2

About (2-methyl-1,3-thiazol-4-yl)methylphosphonic acid

(2-methyl-1,3-thiazol-4-yl)methylphosphonic acid (PubChem CID 22121300) has the molecular formula C5H8NO3PS and a molecular weight of 193.16 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl)methylphosphonic acid.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-4-yl)methylphosphonic acid
PubChem CID22121300
Molecular FormulaC5H8NO3PS
Molecular Weight193.16 g/mol
Exact Mass193.00
IUPAC Name(2-methyl-1,3-thiazol-4-yl)methylphosphonic acid
SMILESCc1nc(CP(=O)(O)O)cs1
InChIInChI=1S/C5H8NO3PS/c1-4-6-5(3-11-4)2-10(7,8)9/h3H,2H2,1H3,(H2,7,8,9)
InChIKeyPWIUAUHPHJWFFG-UHFFFAOYSA-N
XLogP1.13
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-1,3-thiazol-4-yl)methylphosphonic acid?
The IUPAC name of (2-methyl-1,3-thiazol-4-yl)methylphosphonic acid (CID 22121300) is (2-methyl-1,3-thiazol-4-yl)methylphosphonic acid.
What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl)methylphosphonic acid?
The canonical SMILES for (2-methyl-1,3-thiazol-4-yl)methylphosphonic acid is Cc1nc(CP(=O)(O)O)cs1.
What is the InChIKey of (2-methyl-1,3-thiazol-4-yl)methylphosphonic acid?
The InChIKey is PWIUAUHPHJWFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8NO3PS/c1-4-6-5(3-11-4)2-10(7,8)9/h3H,2H2,1H3,(H2,7,8,9).
What are the key properties of (2-methyl-1,3-thiazol-4-yl)methylphosphonic acid?
(2-methyl-1,3-thiazol-4-yl)methylphosphonic acid has a molecular weight of 193.16 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-4-yl)methylphosphonic acid is sourced from PubChem (CID 22121300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).