ethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate

C15H24N2O3S — CID 107378230

IUPACethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCC(C)C(C)(C)C)sc1C(C)=O
InChIInChI=1S/C15H24N2O3S/c1-7-20-13(19)11-12(10(3)18)21-14(17-11)16-8-9(2)15(4,5)6/h9H,7-8H2,1-6H3,(H,16,17)
InChIKeyHTHGIDYOJRNZNF-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.62
Rot. Bonds6

About ethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate

ethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate (PubChem CID 107378230) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is ethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate
PubChem CID107378230
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Nameethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCC(C)C(C)(C)C)sc1C(C)=O
InChIInChI=1S/C15H24N2O3S/c1-7-20-13(19)11-12(10(3)18)21-14(17-11)16-8-9(2)15(4,5)6/h9H,7-8H2,1-6H3,(H,16,17)
InChIKeyHTHGIDYOJRNZNF-UHFFFAOYSA-N
XLogP3.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-acetyl-2-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylate
CID 107378177
ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate
CID 106241485
ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 107378363
ethyl 5-acetyl-2-(3-sulfamoylpropylamino)-1,3-thiazole-4-carboxylate
CID 107377433
ethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 107378342
ethyl 5-acetyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106411446
ethyl 5-acetyl-2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate
CID 107376490
ethyl 5-acetyl-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 107378001
ethyl 5-acetyl-2-(piperidin-1-ylamino)-1,3-thiazole-4-carboxylate
CID 107378211
diethyl 2-acetamido-1,3-thiazole-4,5-dicarboxylate
CID 20788327
ethyl 5-acetyl-2-(2-imidazol-1-ylethylamino)-1,3-thiazole-4-carboxylate
CID 107377667
ethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 107377556

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate (CID 107378230) is ethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(NCC(C)C(C)(C)C)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is HTHGIDYOJRNZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-7-20-13(19)11-12(10(3)18)21-14(17-11)16-8-9(2)15(4,5)6/h9H,7-8H2,1-6H3,(H,16,17).
What are the key properties of ethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 312.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107378230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).