methyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate

C11H15N3O4S — CID 106697022

IUPACmethyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCCNC(C)=O)sc1C(C)=O
InChIInChI=1S/C11H15N3O4S/c1-6(15)9-8(10(17)18-3)14-11(19-9)13-5-4-12-7(2)16/h4-5H2,1-3H3,(H,12,16)(H,13,14)
InChIKeyLXGPBITYRYADEO-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.68
Rot. Bonds6

About methyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate

methyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate (PubChem CID 106697022) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is methyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate
PubChem CID106697022
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Namemethyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCCNC(C)=O)sc1C(C)=O
InChIInChI=1S/C11H15N3O4S/c1-6(15)9-8(10(17)18-3)14-11(19-9)13-5-4-12-7(2)16/h4-5H2,1-3H3,(H,12,16)(H,13,14)
InChIKeyLXGPBITYRYADEO-UHFFFAOYSA-N
XLogP0.68
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-acetyl-2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazole-4-carboxylate
CID 106696783
methyl 5-acetyl-2-[2-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 106697576
methyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 106696849
methyl 2-[2-(carbamoylamino)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 83117228
methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 106696757
methyl 5-acetyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 106697919
ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate
CID 106241485
methyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106697343
methyl 5-acetyl-2-(2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate
CID 106696519
ethyl 5-acetyl-2-(3-sulfamoylpropylamino)-1,3-thiazole-4-carboxylate
CID 107377433
ethyl 5-acetyl-2-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylate
CID 107378177
methyl 5-acetyl-2-(cycloheptylamino)-1,3-thiazole-4-carboxylate
CID 106696946

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate (CID 106697022) is methyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NCCNC(C)=O)sc1C(C)=O.
What is the InChIKey of methyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate?
The InChIKey is LXGPBITYRYADEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-6(15)9-8(10(17)18-3)14-11(19-9)13-5-4-12-7(2)16/h4-5H2,1-3H3,(H,12,16)(H,13,14).
What are the key properties of methyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate?
methyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate has a molecular weight of 285.32 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106697022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).