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

C17H19F3N2O4S — CID 19974196

IUPACmethyl 2-[4-[2-[[1-hydroxy-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CCNC(C)(O)c2csc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H19F3N2O4S/c1-16(24,13-10-27-15(22-13)17(18,19)20)21-8-7-11-3-5-12(6-4-11)26-9-14(23)25-2/h3-6,10,21,24H,7-9H2,1-2H3
InChIKeyBRODSKLGCYWTQI-UHFFFAOYSA-N
MW404.41 g/mol
LogP2.71
Rot. Bonds8

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

methyl 2-[4-[2-[[1-hydroxy-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate (PubChem CID 19974196) has the molecular formula C17H19F3N2O4S and a molecular weight of 404.41 g/mol. Its IUPAC name is methyl 2-[4-[2-[[1-hydroxy-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[[1-hydroxy-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate
PubChem CID19974196
Molecular FormulaC17H19F3N2O4S
Molecular Weight404.41 g/mol
Exact Mass404.10
IUPAC Namemethyl 2-[4-[2-[[1-hydroxy-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CCNC(C)(O)c2csc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H19F3N2O4S/c1-16(24,13-10-27-15(22-13)17(18,19)20)21-8-7-11-3-5-12(6-4-11)26-9-14(23)25-2/h3-6,10,21,24H,7-9H2,1-2H3
InChIKeyBRODSKLGCYWTQI-UHFFFAOYSA-N
XLogP2.71
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[2-[[2-hydroxy-2-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]acetate
CID 172682013
methyl 2-[4-[2-[[2-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetate
CID 19974122
methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
CID 59456133
methyl 2-[4-[2-[[2-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]ethyl]phenoxy]acetate
CID 19974177
methyl 2-(4-propylphenoxy)acetate
CID 19911850
2-[4-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111689659
2-[4-[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]ethyl]phenoxy]acetic acid
CID 119256010
methyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 15674417
methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate
CID 11519263
methyl 2-[4-[2-(tert-butylamino)ethylamino]phenoxy]acetate
CID 107444896
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846555
methyl 2-[4-(iodomethyl)phenoxy]acetate
CID 89385998

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[1-hydroxy-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[[1-hydroxy-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate (CID 19974196) is methyl 2-[4-[2-[[1-hydroxy-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[[1-hydroxy-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[[1-hydroxy-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate is COC(=O)COc1ccc(CCNC(C)(O)c2csc(C(F)(F)F)n2)cc1.
What is the InChIKey of methyl 2-[4-[2-[[1-hydroxy-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate?
The InChIKey is BRODSKLGCYWTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O4S/c1-16(24,13-10-27-15(22-13)17(18,19)20)21-8-7-11-3-5-12(6-4-11)26-9-14(23)25-2/h3-6,10,21,24H,7-9H2,1-2H3.
What are the key properties of methyl 2-[4-[2-[[1-hydroxy-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate?
methyl 2-[4-[2-[[1-hydroxy-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate has a molecular weight of 404.41 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[[1-hydroxy-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate is sourced from PubChem (CID 19974196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).