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

C11H17N3O5S2 — CID 107377433

IUPACethyl 5-acetyl-2-(3-sulfamoylpropylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCCCS(N)(=O)=O)sc1C(C)=O
InChIInChI=1S/C11H17N3O5S2/c1-3-19-10(16)8-9(7(2)15)20-11(14-8)13-5-4-6-21(12,17)18/h3-6H2,1-2H3,(H,13,14)(H2,12,17,18)
InChIKeyISKLADODTCJGEC-UHFFFAOYSA-N
MW335.41 g/mol
LogP0.61
Rot. Bonds8

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

ethyl 5-acetyl-2-(3-sulfamoylpropylamino)-1,3-thiazole-4-carboxylate (PubChem CID 107377433) has the molecular formula C11H17N3O5S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is ethyl 5-acetyl-2-(3-sulfamoylpropylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-(3-sulfamoylpropylamino)-1,3-thiazole-4-carboxylate
PubChem CID107377433
Molecular FormulaC11H17N3O5S2
Molecular Weight335.41 g/mol
Exact Mass335.06
IUPAC Nameethyl 5-acetyl-2-(3-sulfamoylpropylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCCCS(N)(=O)=O)sc1C(C)=O
InChIInChI=1S/C11H17N3O5S2/c1-3-19-10(16)8-9(7(2)15)20-11(14-8)13-5-4-6-21(12,17)18/h3-6H2,1-2H3,(H,13,14)(H2,12,17,18)
InChIKeyISKLADODTCJGEC-UHFFFAOYSA-N
XLogP0.61
TPSA128.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylate
CID 107378177
ethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate
CID 107378230
ethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 107378342
ethyl 5-acetyl-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 107378001
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-imidazol-1-ylethylamino)-1,3-thiazole-4-carboxylate
CID 107377667
ethyl 5-methyl-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate
CID 106044664
ethyl 5-acetyl-2-(piperidin-1-ylamino)-1,3-thiazole-4-carboxylate
CID 107378211
ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 107378363
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-(3-sulfamoylpropylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-(3-sulfamoylpropylamino)-1,3-thiazole-4-carboxylate (CID 107377433) is ethyl 5-acetyl-2-(3-sulfamoylpropylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-(3-sulfamoylpropylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-(3-sulfamoylpropylamino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(NCCCS(N)(=O)=O)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-(3-sulfamoylpropylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is ISKLADODTCJGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S2/c1-3-19-10(16)8-9(7(2)15)20-11(14-8)13-5-4-6-21(12,17)18/h3-6H2,1-2H3,(H,13,14)(H2,12,17,18).
What are the key properties of ethyl 5-acetyl-2-(3-sulfamoylpropylamino)-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-(3-sulfamoylpropylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 335.41 g/mol, XLogP of 0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-(3-sulfamoylpropylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107377433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).