ethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C12H15F3N2O3S — CID 84560761

IUPACethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCCCC(=O)Nc1nc(C(F)(F)F)c(C(=O)OCC)s1
InChIInChI=1S/C12H15F3N2O3S/c1-3-5-6-7(18)16-11-17-9(12(13,14)15)8(21-11)10(19)20-4-2/h3-6H2,1-2H3,(H,16,17,18)
InChIKeyWBZZZACDHQVJSR-UHFFFAOYSA-N
MW324.32 g/mol
LogP3.47
Rot. Bonds6

About ethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 84560761) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is ethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID84560761
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Nameethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCCCC(=O)Nc1nc(C(F)(F)F)c(C(=O)OCC)s1
InChIInChI=1S/C12H15F3N2O3S/c1-3-5-6-7(18)16-11-17-9(12(13,14)15)8(21-11)10(19)20-4-2/h3-6H2,1-2H3,(H,16,17,18)
InChIKeyWBZZZACDHQVJSR-UHFFFAOYSA-N
XLogP3.47
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84561176
ethyl 2-[3-(4-methylphenyl)propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84559958
ethyl 2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84560961
ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 4072445
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84558528
ethyl 2-(cyclohexanecarbonylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84561185
methyl 4-methyl-2-(pentanoylamino)-1,3-thiazole-5-carboxylate
CID 5058750
N-(5-amino-4-tert-butyl-1,3-thiazol-2-yl)pentanamide
CID 82342366
methyl 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate
CID 3466631
ethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84562338
ethyl 4-methyl-2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 17256973
ethyl 2-(diaminomethylideneamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 53404567

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 84560761) is ethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCCCC(=O)Nc1nc(C(F)(F)F)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is WBZZZACDHQVJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-3-5-6-7(18)16-11-17-9(12(13,14)15)8(21-11)10(19)20-4-2/h3-6H2,1-2H3,(H,16,17,18).
What are the key properties of ethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 324.32 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 84560761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).