[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

C22H18F3NO5S — CID 32949875

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1OC
InChIInChI=1S/C22H18F3NO5S/c1-12-19(32-20(26-12)13-4-7-15(8-5-13)22(23,24)25)21(28)31-11-16(27)14-6-9-17(29-2)18(10-14)30-3/h4-10H,11H2,1-3H3
InChIKeyOFTJOFPUOOCURG-UHFFFAOYSA-N
MW465.45 g/mol
LogP5.19
Rot. Bonds7

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate (PubChem CID 32949875) has the molecular formula C22H18F3NO5S and a molecular weight of 465.45 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
PubChem CID32949875
Molecular FormulaC22H18F3NO5S
Molecular Weight465.45 g/mol
Exact Mass465.09
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1OC
InChIInChI=1S/C22H18F3NO5S/c1-12-19(32-20(26-12)13-4-7-15(8-5-13)22(23,24)25)21(28)31-11-16(27)14-6-9-17(29-2)18(10-14)30-3/h4-10H,11H2,1-3H3
InChIKeyOFTJOFPUOOCURG-UHFFFAOYSA-N
XLogP5.19
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 66645079
N-[2-(2-methoxyphenoxy)ethyl]-N,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 55898105
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 33096670
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229
(5-acetyl-2-methoxyphenyl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8512568
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46827513
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
CID 46516862
3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 22728020
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724399
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824842
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2537878
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 38207713

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate (CID 32949875) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate is COc1ccc(C(=O)COC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The InChIKey is OFTJOFPUOOCURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO5S/c1-12-19(32-20(26-12)13-4-7-15(8-5-13)22(23,24)25)21(28)31-11-16(27)14-6-9-17(29-2)18(10-14)30-3/h4-10H,11H2,1-3H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate has a molecular weight of 465.45 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 32949875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).