ethyl 2-{[4-amino-5-(butylcarbamoyl)-1,3-thiazol-2-yl]sulfanyl}acetate

• ChemBase ID: 35138
• Molecular Formular: C12H19N3O3S2
• Molecular Mass: 317.42756
• Monoisotopic Mass: 317.08678348
• SMILES: c1(c(nc(s1)SCC(=O)OCC)N)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1sc(nc1N)SCC(=O)OCC
• InChI: InChI=1S/C12H19N3O3S2/c1-3-5-6-14-11(17)9-10(13)15-12(20-9)19-7-8(16)18-4-2/h3-7,13H2,1-2H3,(H,14,17)
• InChIKey: WGXPGAZVGFTGPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[4-amino-5-(butylcarbamoyl)-1,3-thiazol-2-yl]sulfanyl}acetate
• IUPAC Traditional name: ethyl 2-{[4-amino-5-(butylcarbamoyl)-1,3-thiazol-2-yl]sulfanyl}acetate
• Synonyms: Ethyl ({4-amino-5-[(butylamino)carbonyl]-1,3-thiazol-2-yl}thio)acetate

Database IDs

• MDL Number: MFCD02656524
• PubChem SID: 160998445
• PubChem CID: 4111326

CALCULATED PROPERTIES

• Acid pKa: 14.021262
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.560042
• LogD (pH = 7.4): 2.5600433
• Log P: 2.5600436
• Molar Refractivity: 81.8952 cm^3
• Polarizability: 30.767773 Å^3
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false