ethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate

C21H15F6NO3S — CID 59786334

IUPACethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Cc2cc(C(F)(F)F)ccc2OCc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C21H15F6NO3S/c1-2-30-20(29)17-10-32-19(28-17)7-11-5-13(21(25,26)27)3-4-18(11)31-9-12-6-15(23)16(24)8-14(12)22/h3-6,8,10H,2,7,9H2,1H3
InChIKeyKZWHDOGJIBGZRE-UHFFFAOYSA-N
MW475.41 g/mol
LogP5.93
Rot. Bonds7

About ethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 59786334) has the molecular formula C21H15F6NO3S and a molecular weight of 475.41 g/mol. Its IUPAC name is ethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
PubChem CID59786334
Molecular FormulaC21H15F6NO3S
Molecular Weight475.41 g/mol
Exact Mass475.07
IUPAC Nameethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Cc2cc(C(F)(F)F)ccc2OCc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C21H15F6NO3S/c1-2-30-20(29)17-10-32-19(28-17)7-11-5-13(21(25,26)27)3-4-18(11)31-9-12-6-15(23)16(24)8-14(12)22/h3-6,8,10H,2,7,9H2,1H3
InChIKeyKZWHDOGJIBGZRE-UHFFFAOYSA-N
XLogP5.93
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.41
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786399
ethyl 2-[[5-chloro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786522
ethyl 2-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786330
2-[[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 140527337
2-[[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 140527335
2-[[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 11979192
2-[[2-[(2-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 140527332
ethyl 2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786310
amino 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 163445844
ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 115422462
2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786412
2-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 59786241

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate (CID 59786334) is ethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Cc2cc(C(F)(F)F)ccc2OCc2cc(F)c(F)cc2F)n1.
What is the InChIKey of ethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is KZWHDOGJIBGZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6NO3S/c1-2-30-20(29)17-10-32-19(28-17)7-11-5-13(21(25,26)27)3-4-18(11)31-9-12-6-15(23)16(24)8-14(12)22/h3-6,8,10H,2,7,9H2,1H3.
What are the key properties of ethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 475.41 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59786334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).