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

C15H23NO4S — CID 107376490

IUPACethyl 5-acetyl-2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(OCC)C(C)(C)C)sc1C(C)=O
InChIInChI=1S/C15H23NO4S/c1-7-19-12(15(4,5)6)13-16-10(14(18)20-8-2)11(21-13)9(3)17/h12H,7-8H2,1-6H3
InChIKeyGUYBQNKXEQCIQM-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.65
Rot. Bonds6

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

ethyl 5-acetyl-2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate (PubChem CID 107376490) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is ethyl 5-acetyl-2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate
PubChem CID107376490
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Nameethyl 5-acetyl-2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(OCC)C(C)(C)C)sc1C(C)=O
InChIInChI=1S/C15H23NO4S/c1-7-19-12(15(4,5)6)13-16-10(14(18)20-8-2)11(21-13)9(3)17/h12H,7-8H2,1-6H3
InChIKeyGUYBQNKXEQCIQM-UHFFFAOYSA-N
XLogP3.65
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-acetyl-2-[amino(cyclopropyl)methyl]-1,3-thiazole-4-carboxylate
CID 107380026
ethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate
CID 107378230
ethyl 5-acetyl-2-(2-aminopropyl)-1,3-thiazole-4-carboxylate
CID 107380163
ethyl 5-acetyl-2-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylate
CID 107378177
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
ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 107378363
1-[2-(1-ethoxy-2,2-dimethylpropyl)-4-methyl-1,3-thiazol-5-yl]ethanol
CID 116728207
ethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate
CID 107376127
ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate
CID 106241485
ethyl 2-(1-ethoxy-2,2-dimethylpropyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
CID 116705343

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate (CID 107376490) is ethyl 5-acetyl-2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C(OCC)C(C)(C)C)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is GUYBQNKXEQCIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-7-19-12(15(4,5)6)13-16-10(14(18)20-8-2)11(21-13)9(3)17/h12H,7-8H2,1-6H3.
What are the key properties of ethyl 5-acetyl-2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 313.42 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107376490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).