ethyl 5-acetyl-2-[1H-imidazol-2-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylate

C13H16N4O3S — CID 107377987

IUPACethyl 5-acetyl-2-[1H-imidazol-2-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)Cc2ncc[nH]2)sc1C(C)=O
InChIInChI=1S/C13H16N4O3S/c1-4-20-12(19)10-11(8(2)18)21-13(16-10)17(3)7-9-14-5-6-15-9/h5-6H,4,7H2,1-3H3,(H,14,15)
InChIKeyIFJVJQNMKPHLEP-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.88
Rot. Bonds6

About ethyl 5-acetyl-2-[1H-imidazol-2-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylate

ethyl 5-acetyl-2-[1H-imidazol-2-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 107377987) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[1H-imidazol-2-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[1H-imidazol-2-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID107377987
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Nameethyl 5-acetyl-2-[1H-imidazol-2-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)Cc2ncc[nH]2)sc1C(C)=O
InChIInChI=1S/C13H16N4O3S/c1-4-20-12(19)10-11(8(2)18)21-13(16-10)17(3)7-9-14-5-6-15-9/h5-6H,4,7H2,1-3H3,(H,14,15)
InChIKeyIFJVJQNMKPHLEP-UHFFFAOYSA-N
XLogP1.88
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-acetyl-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 107378001
ethyl 5-acetyl-2-[methyl(2-methylbutyl)amino]-1,3-thiazole-4-carboxylate
CID 107377239
ethyl 5-acetyl-2-[2-cyanopropyl(methyl)amino]-1,3-thiazole-4-carboxylate
CID 107377423
ethyl 5-acetyl-2-[cyclopentyl(ethyl)amino]-1,3-thiazole-4-carboxylate
CID 107377280
5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
CID 158653673
ethyl 5-acetyl-2-(4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136701775
ethyl 5-acetyl-2-(methylaminomethyl)-1,3-thiazole-4-carboxylate
CID 107380120
2-amino-N-(1H-imidazol-2-ylmethyl)-N-methylbutanamide
CID 64517492
ethyl 5-acetyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylate
CID 107376630
ethyl 5-methyl-2-[methyl(2-methylsulfanylethyl)amino]-1,3-thiazole-4-carboxylate
CID 116527071
ethyl 5-acetyl-2-(2-aminopropyl)-1,3-thiazole-4-carboxylate
CID 107380163
ethane;ethyl 1H-imidazole-2-carboxylate
CID 143717895

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[1H-imidazol-2-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[1H-imidazol-2-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylate (CID 107377987) is ethyl 5-acetyl-2-[1H-imidazol-2-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[1H-imidazol-2-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[1H-imidazol-2-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(C)Cc2ncc[nH]2)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-[1H-imidazol-2-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is IFJVJQNMKPHLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-4-20-12(19)10-11(8(2)18)21-13(16-10)17(3)7-9-14-5-6-15-9/h5-6H,4,7H2,1-3H3,(H,14,15).
What are the key properties of ethyl 5-acetyl-2-[1H-imidazol-2-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-[1H-imidazol-2-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[1H-imidazol-2-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107377987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).