methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate

C17H19F3N2O4S — CID 19380209

IUPACmethyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CCNCC(O)c2csc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H19F3N2O4S/c1-25-15(24)9-26-12-4-2-11(3-5-12)6-7-21-8-14(23)13-10-27-16(22-13)17(18,19)20/h2-5,10,14,21,23H,6-9H2,1H3
InChIKeySJSGYUHOJYVRHJ-UHFFFAOYSA-N
MW404.41 g/mol
LogP2.58
Rot. Bonds9

About methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate

methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate (PubChem CID 19380209) has the molecular formula C17H19F3N2O4S and a molecular weight of 404.41 g/mol. Its IUPAC name is methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate
PubChem CID19380209
Molecular FormulaC17H19F3N2O4S
Molecular Weight404.41 g/mol
Exact Mass404.10
IUPAC Namemethyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CCNCC(O)c2csc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H19F3N2O4S/c1-25-15(24)9-26-12-4-2-11(3-5-12)6-7-21-8-14(23)13-10-27-16(22-13)17(18,19)20/h2-5,10,14,21,23H,6-9H2,1H3
InChIKeySJSGYUHOJYVRHJ-UHFFFAOYSA-N
XLogP2.58
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate (CID 19380209) is methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate is COC(=O)COc1ccc(CCNCC(O)c2csc(C(F)(F)F)n2)cc1.
What is the InChIKey of methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate?
The InChIKey is SJSGYUHOJYVRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O4S/c1-25-15(24)9-26-12-4-2-11(3-5-12)6-7-21-8-14(23)13-10-27-16(22-13)17(18,19)20/h2-5,10,14,21,23H,6-9H2,1H3.
What are the key properties of methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate?
methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate has a molecular weight of 404.41 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate is sourced from PubChem (CID 19380209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).