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

C12H14N4O3S — CID 107378001

IUPACethyl 5-acetyl-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCc2ncc[nH]2)sc1C(C)=O
InChIInChI=1S/C12H14N4O3S/c1-3-19-11(18)9-10(7(2)17)20-12(16-9)15-6-8-13-4-5-14-8/h4-5H,3,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyWFMNRCUFZQAPBD-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.86
Rot. Bonds6

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

ethyl 5-acetyl-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate (PubChem CID 107378001) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is ethyl 5-acetyl-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate
PubChem CID107378001
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Nameethyl 5-acetyl-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCc2ncc[nH]2)sc1C(C)=O
InChIInChI=1S/C12H14N4O3S/c1-3-19-11(18)9-10(7(2)17)20-12(16-9)15-6-8-13-4-5-14-8/h4-5H,3,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyWFMNRCUFZQAPBD-UHFFFAOYSA-N
XLogP1.86
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-acetyl-2-[1H-imidazol-2-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylate
CID 107377987
methyl 4-chloro-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 103918059
ethyl 5-acetyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106411446
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-(3-sulfamoylpropylamino)-1,3-thiazole-4-carboxylate
CID 107377433
ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate
CID 106241485
ethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate
CID 107378230
ethyl 5-acetyl-2-(2-imidazol-1-ylethylamino)-1,3-thiazole-4-carboxylate
CID 107377667
ethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 107378342
diethyl 2-acetamido-1,3-thiazole-4,5-dicarboxylate
CID 20788327
ethyl 5-acetyl-2-[(5-oxopyrrolidin-2-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 107377989

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate (CID 107378001) is ethyl 5-acetyl-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(NCc2ncc[nH]2)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is WFMNRCUFZQAPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-3-19-11(18)9-10(7(2)17)20-12(16-9)15-6-8-13-4-5-14-8/h4-5H,3,6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of ethyl 5-acetyl-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 294.34 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107378001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).