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

C19H21F4NO2S — CID 161267205

IUPACethyl 2-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pentyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CCCCCc2cc(C(F)(F)F)ccc2F)sc1C
InChIInChI=1S/C19H21F4NO2S/c1-3-26-18(25)17-12(2)27-16(24-17)8-6-4-5-7-13-11-14(19(21,22)23)9-10-15(13)20/h9-11H,3-8H2,1-2H3
InChIKeyVDIOBMMGAGXDAP-UHFFFAOYSA-N
MW403.44 g/mol
LogP5.74
Rot. Bonds8

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

ethyl 2-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pentyl]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 161267205) has the molecular formula C19H21F4NO2S and a molecular weight of 403.44 g/mol. Its IUPAC name is ethyl 2-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pentyl]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pentyl]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID161267205
Molecular FormulaC19H21F4NO2S
Molecular Weight403.44 g/mol
Exact Mass403.12
IUPAC Nameethyl 2-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pentyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CCCCCc2cc(C(F)(F)F)ccc2F)sc1C
InChIInChI=1S/C19H21F4NO2S/c1-3-26-18(25)17-12(2)27-16(24-17)8-6-4-5-7-13-11-14(19(21,22)23)9-10-15(13)20/h9-11H,3-8H2,1-2H3
InChIKeyVDIOBMMGAGXDAP-UHFFFAOYSA-N
XLogP5.74
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[5-(4-methoxyphenyl)pentyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 161136638
ethyl 2-(2-aminoethyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527168
ethyl 5-methyl-2-propyl-1,3-thiazole-4-carboxylate
CID 116526179
ethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786334
ethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate
CID 134644303
3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-1-amine
CID 53434374
ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 115422462
ethyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate;oxalic acid
CID 166597361
ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786399
ethyl 2-[[3-(3-fluorophenyl)propylamino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 70349122
ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
CID 10062508
ethyl 5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 116526140

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pentyl]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pentyl]-5-methyl-1,3-thiazole-4-carboxylate (CID 161267205) is ethyl 2-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pentyl]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pentyl]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pentyl]-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(CCCCCc2cc(C(F)(F)F)ccc2F)sc1C.
What is the InChIKey of ethyl 2-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pentyl]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is VDIOBMMGAGXDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4NO2S/c1-3-26-18(25)17-12(2)27-16(24-17)8-6-4-5-7-13-11-14(19(21,22)23)9-10-15(13)20/h9-11H,3-8H2,1-2H3.
What are the key properties of ethyl 2-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pentyl]-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pentyl]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pentyl]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 161267205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).