CAS 240800-53-7|ethyl 4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate|ethyl 4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate|Ethyl 4-hydroxy-2-[3-(trifluoromethy...

General Information

Structure

Molecular Formula

C₁₃H₁₀F₃NO₃S

Molecular Mass

317.2836096

Exact Mass

317.03334885

Charge

InChI

InChI=1S/C13H10F3NO3S/c1-2-20-12(19)9-10(18)17-11(21-9)7-4-3-5-8(6-7)13(14,15)16/h3-6,18H,2H2,1H3

InChIKey

WRONBITZBMSSSZ-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)c1sc(nc1O)c1cccc(c1)C(F)(F)F

Isomeric Smiles

c1(cccc(c1)C(F)(F)F)c1sc(c(n1)O)C(=O)OCC

Calculated Properties

JChem

Acid pKa

10.3690405

H Acceptors

H Donor

LogD (pH = 5.5)

4.9682684

LogD (pH = 7.4)

4.9678245

Log P

4.9682736

Molar Refractivity

81.1941

Polarizability

26.55264

Polar Surface Area

59.42

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

ethyl 4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

IUPAC Traditional name

ethyl 4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

Synonyms

Ethyl 4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylateEthyl 4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate 97%5-(Ethoxycarbonyl)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole3-[5-(Ethoxycarbonyl)-4-hydroxy-1,3-thiazol-2-yl]benzotrifluoride

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties