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

C17H18F3NO2S — CID 58934113

IUPACethyl 4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)OCC
InChIInChI=1S/C17H18F3NO2S/c1-3-5-6-13-14(16(22)23-4-2)24-15(21-13)11-7-9-12(10-8-11)17(18,19)20/h7-10H,3-6H2,1-2H3
InChIKeyNVUZKSLSNPBHKB-UHFFFAOYSA-N
MW357.40 g/mol
LogP5.35
Rot. Bonds6

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

ethyl 4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate (PubChem CID 58934113) has the molecular formula C17H18F3NO2S and a molecular weight of 357.40 g/mol. Its IUPAC name is ethyl 4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
PubChem CID58934113
Molecular FormulaC17H18F3NO2S
Molecular Weight357.40 g/mol
Exact Mass357.10
IUPAC Nameethyl 4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)OCC
InChIInChI=1S/C17H18F3NO2S/c1-3-5-6-13-14(16(22)23-4-2)24-15(21-13)11-7-9-12(10-8-11)17(18,19)20/h7-10H,3-6H2,1-2H3
InChIKeyNVUZKSLSNPBHKB-UHFFFAOYSA-N
XLogP5.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.40
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate
CID 67459217
ethyl 4-(bromomethyl)-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylate
CID 143535277
ethyl 4-amino-2-(4-fluorophenyl)-1,3-thiazole-5-carboxylate;hydrochloride
CID 71610364
4-(1-ethoxyethenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 142066192
1-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethane-1,2-diol
CID 91233053
methyl 2-[5-bromo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 148550493
ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 136661905
diethyl 2-(4-methoxyphenyl)-1,3-thiazole-4,5-dicarboxylate
CID 149293605
2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide
CID 89229322
2-[5-[3-[4-hexyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 67417787
1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanone
CID 6421436
ethyl 4-methyl-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 2309201

Frequently Asked Questions

What is the IUPAC name of ethyl 4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate (CID 58934113) is ethyl 4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate is CCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)OCC.
What is the InChIKey of ethyl 4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The InChIKey is NVUZKSLSNPBHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2S/c1-3-5-6-13-14(16(22)23-4-2)24-15(21-13)11-7-9-12(10-8-11)17(18,19)20/h7-10H,3-6H2,1-2H3.
What are the key properties of ethyl 4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
ethyl 4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate has a molecular weight of 357.40 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 58934113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).