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

C13H16N4O3S — CID 107377667

IUPACethyl 5-acetyl-2-(2-imidazol-1-ylethylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCCn2ccnc2)sc1C(C)=O
InChIInChI=1S/C13H16N4O3S/c1-3-20-12(19)10-11(9(2)18)21-13(16-10)15-5-7-17-6-4-14-8-17/h4,6,8H,3,5,7H2,1-2H3,(H,15,16)
InChIKeyWQZCVOWGOWVGIZ-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.83
Rot. Bonds7

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

ethyl 5-acetyl-2-(2-imidazol-1-ylethylamino)-1,3-thiazole-4-carboxylate (PubChem CID 107377667) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is ethyl 5-acetyl-2-(2-imidazol-1-ylethylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-(2-imidazol-1-ylethylamino)-1,3-thiazole-4-carboxylate
PubChem CID107377667
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Nameethyl 5-acetyl-2-(2-imidazol-1-ylethylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCCn2ccnc2)sc1C(C)=O
InChIInChI=1S/C13H16N4O3S/c1-3-20-12(19)10-11(9(2)18)21-13(16-10)15-5-7-17-6-4-14-8-17/h4,6,8H,3,5,7H2,1-2H3,(H,15,16)
InChIKeyWQZCVOWGOWVGIZ-UHFFFAOYSA-N
XLogP1.83
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate
CID 106241485
ethyl 5-acetyl-2-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylate
CID 107378177
ethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 107377556
ethyl 5-acetyl-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 107378001
ethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate
CID 107378230
diethyl 2-acetamido-1,3-thiazole-4,5-dicarboxylate
CID 20788327
ethyl 5-acetyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106411446
methyl 5-acetyl-2-[2-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 106697576
N-(2-imidazol-1-ylethyl)-5-methyl-1,3-thiazol-2-amine
CID 130782234
ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 107378363
ethyl 5-methyl-2-(3-pyrazol-1-ylpropylamino)-1,3-thiazole-4-carboxylate
CID 116527096
methyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate
CID 106697022

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-(2-imidazol-1-ylethylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-(2-imidazol-1-ylethylamino)-1,3-thiazole-4-carboxylate (CID 107377667) is ethyl 5-acetyl-2-(2-imidazol-1-ylethylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-(2-imidazol-1-ylethylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-(2-imidazol-1-ylethylamino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(NCCn2ccnc2)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-(2-imidazol-1-ylethylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is WQZCVOWGOWVGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-3-20-12(19)10-11(9(2)18)21-13(16-10)15-5-7-17-6-4-14-8-17/h4,6,8H,3,5,7H2,1-2H3,(H,15,16).
What are the key properties of ethyl 5-acetyl-2-(2-imidazol-1-ylethylamino)-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-(2-imidazol-1-ylethylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-(2-imidazol-1-ylethylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107377667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).