ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate

C12H17N3O4S — CID 107378363

IUPACethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NC(C)CC(N)=O)sc1C(C)=O
InChIInChI=1S/C12H17N3O4S/c1-4-19-11(18)9-10(7(3)16)20-12(15-9)14-6(2)5-8(13)17/h6H,4-5H2,1-3H3,(H2,13,17)(H,14,15)
InChIKeyUTGMVOPFEFKVPC-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.20
Rot. Bonds7

About ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate

ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 107378363) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate
PubChem CID107378363
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Nameethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NC(C)CC(N)=O)sc1C(C)=O
InChIInChI=1S/C12H17N3O4S/c1-4-19-11(18)9-10(7(3)16)20-12(15-9)14-6(2)5-8(13)17/h6H,4-5H2,1-3H3,(H2,13,17)(H,14,15)
InChIKeyUTGMVOPFEFKVPC-UHFFFAOYSA-N
XLogP1.20
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate with MolForge

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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-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate
CID 107378230
ethyl 5-acetyl-2-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylate
CID 107378177
ethyl 5-acetyl-2-(2-aminopropyl)-1,3-thiazole-4-carboxylate
CID 107380163
ethyl 2-[1-(diethylamino)propan-2-ylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526669
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-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106411446
ethyl 2-[(1-amino-1-oxopropan-2-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526523
diethyl 2-(methylamino)-1,3-thiazole-4,5-dicarboxylate
CID 27277044
ethyl 5-acetyl-2-(3-sulfamoylpropylamino)-1,3-thiazole-4-carboxylate
CID 107377433
5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
CID 158653673

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate (CID 107378363) is ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(NC(C)CC(N)=O)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is UTGMVOPFEFKVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-4-19-11(18)9-10(7(3)16)20-12(15-9)14-6(2)5-8(13)17/h6H,4-5H2,1-3H3,(H2,13,17)(H,14,15).
What are the key properties of ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107378363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).