C6H10NO4PS|4-Methyl-5-Hydroxyethylthiazole Phosphate|[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phosphonic acid|4-Methyl-5-(2-phosphono-oxyethyl)-thiazole|2-(4-methyl-1,3-thiazol-5-yl)ethoxyphosphonic aci...

General Information

Structure

Molecular Formula

C₆H₁₀NO₄PS

Molecular Mass

223.186661

Exact Mass

223.00681544

Charge

InChI

InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)

InChIKey

OCYMERZCMYJQQO-UHFFFAOYSA-N

Canonic Smiles

Cc1ncsc1CCOP(=O)(O)O

Isomeric Smiles

Cc1c(CCOP(=O)(O)O)scn1

Calculated Properties

JChem

LogD (pH = 7.4)

-2.86

LogD (pH = 5.5)

-2.09

Log P

-0.51

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

1.61

Polar Surface Area

79.65

Polarizability

19.48

Molar Refractivity

48.20

LOG S

0.09

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

C6H10NO4PS 2-(4-methyl-1,3-thiazol-5-yl)ethoxyphosphonic acid

Synonyms

4-Methyl-5-Hydroxyethylthiazole Phosphate4-METHYL-5-HYDROXYETHYLTHIAZOLE PHOSPHATE4-Methyl-5-(2-phosphoethyl)-thiazole4-methyl-5-(2-phosphonooxyethyl)-thiazole4-methyl-5-(2-phosphonooxyethyl)thiazolePHOSPHORIC ACID MONO-[2-(4-METHYL-THIAZOL-5-YL)-ETHYL] ESTER4-Methyl-5-(2-phosphono-oxyethyl)-thiazole

IUPAC name

[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phosphonic acid

Names and Identifiers

Registration numbers

PubChem CID

1137

PubChem SID

160966292465089628145208

BRENDA Ligand Database