ethyl 4-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzoate

C22H17F6NO2S — CID 162621143

IUPACethyl 4-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(-c2sc(Cc3cccc(C(F)(F)F)c3)nc2C)cc1C(F)(F)F
InChIInChI=1S/C22H17F6NO2S/c1-3-31-20(30)16-8-7-14(11-17(16)22(26,27)28)19-12(2)29-18(32-19)10-13-5-4-6-15(9-13)21(23,24)25/h4-9,11H,3,10H2,1-2H3
InChIKeyZAIQYWGXGWDBEF-UHFFFAOYSA-N
MW473.44 g/mol
LogP6.92
Rot. Bonds5

About ethyl 4-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzoate

ethyl 4-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzoate (PubChem CID 162621143) has the molecular formula C22H17F6NO2S and a molecular weight of 473.44 g/mol. Its IUPAC name is ethyl 4-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzoate
PubChem CID162621143
Molecular FormulaC22H17F6NO2S
Molecular Weight473.44 g/mol
Exact Mass473.09
IUPAC Nameethyl 4-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(-c2sc(Cc3cccc(C(F)(F)F)c3)nc2C)cc1C(F)(F)F
InChIInChI=1S/C22H17F6NO2S/c1-3-31-20(30)16-8-7-14(11-17(16)22(26,27)28)19-12(2)29-18(32-19)10-13-5-4-6-15(9-13)21(23,24)25/h4-9,11H,3,10H2,1-2H3
InChIKeyZAIQYWGXGWDBEF-UHFFFAOYSA-N
XLogP6.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzoate with MolForge

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Related Compounds

methyl 4-[5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2-oxazol-3-yl]benzoate
CID 16746113
Ethyl 4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzoate
CID 71568951
Ethyl 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoate
CID 71568952
4-Methyl-2-phenyl-5-({[3-(trifluoromethyl)benzoyl]oxy}ethanimidoyl)-1,3-thiazole
CID 9581911
US20230348450, Example 67
CID 162757112
US20230348450, Example 47
CID 162757353
methyl 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-3-methylbenzoate
CID 155555630
US20230348450, Example 297
CID 162757092
US20230348450, Example 314
CID 162757262
US20230348450, Example 326
CID 162757222
US20230348450, Example 46
CID 162757223
US20230348450, Example 44
CID 162757296

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 4-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzoate (CID 162621143) is ethyl 4-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 4-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(-c2sc(Cc3cccc(C(F)(F)F)c3)nc2C)cc1C(F)(F)F.
What is the InChIKey of ethyl 4-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzoate?
The InChIKey is ZAIQYWGXGWDBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6NO2S/c1-3-31-20(30)16-8-7-14(11-17(16)22(26,27)28)19-12(2)29-18(32-19)10-13-5-4-6-15(9-13)21(23,24)25/h4-9,11H,3,10H2,1-2H3.
What are the key properties of ethyl 4-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzoate?
ethyl 4-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzoate has a molecular weight of 473.44 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 162621143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).