methyl 2-[3-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenoxy]acetate

C20H15F3N2O4S — CID 55871510

IUPACmethyl 2-[3-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)c1
InChIInChI=1S/C20H15F3N2O4S/c1-28-17(26)10-29-15-7-3-5-13(9-15)18(27)25-19-24-16(11-30-19)12-4-2-6-14(8-12)20(21,22)23/h2-9,11H,10H2,1H3,(H,24,25,27)
InChIKeyGKUKQEMFWNUVFF-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.63
Rot. Bonds6

About methyl 2-[3-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenoxy]acetate

methyl 2-[3-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenoxy]acetate (PubChem CID 55871510) has the molecular formula C20H15F3N2O4S and a molecular weight of 436.41 g/mol. Its IUPAC name is methyl 2-[3-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenoxy]acetate
PubChem CID55871510
Molecular FormulaC20H15F3N2O4S
Molecular Weight436.41 g/mol
Exact Mass436.07
IUPAC Namemethyl 2-[3-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)c1
InChIInChI=1S/C20H15F3N2O4S/c1-28-17(26)10-29-15-7-3-5-13(9-15)18(27)25-19-24-16(11-30-19)12-4-2-6-14(8-12)20(21,22)23/h2-9,11H,10H2,1H3,(H,24,25,27)
InChIKeyGKUKQEMFWNUVFF-UHFFFAOYSA-N
XLogP4.63
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 3247994
N-[3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 42765523
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 2557251
4-methoxy-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanamide
CID 47045100
ethyl 2-[[3-(2-methoxy-2-oxoethoxy)benzoyl]amino]-1,3-thiazole-4-carboxylate
CID 55883031
3-bromo-4-chloro-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 146094787
N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 44916281
3-bromo-5-chloro-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 146094788
3-butoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)benzamide
CID 3524855
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 734137
N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]thiadiazole-5-carboxamide
CID 47061239
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 19195208

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenoxy]acetate (CID 55871510) is methyl 2-[3-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenoxy]acetate is COC(=O)COc1cccc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)c1.
What is the InChIKey of methyl 2-[3-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenoxy]acetate?
The InChIKey is GKUKQEMFWNUVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O4S/c1-28-17(26)10-29-15-7-3-5-13(9-15)18(27)25-19-24-16(11-30-19)12-4-2-6-14(8-12)20(21,22)23/h2-9,11H,10H2,1H3,(H,24,25,27).
What are the key properties of methyl 2-[3-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenoxy]acetate?
methyl 2-[3-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenoxy]acetate has a molecular weight of 436.41 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenoxy]acetate is sourced from PubChem (CID 55871510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).