methyl 2-amino-4-butyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 124599
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: c1(c(nc(s1)N)CCCC)C(=O)OC
• Canonical SMILES: CCCCc1nc(sc1C(=O)OC)N
• InChI: InChI=1S/C9H14N2O2S/c1-3-4-5-6-7(8(12)13-2)14-9(10)11-6/h3-5H2,1-2H3,(H2,10,11)
• InChIKey: QMKLVKRAFVLKLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-butyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-butyl-1,3-thiazole-5-carboxylate
• Synonyms: methyl 2-amino-4-butylthiazole-5-carboxylate

Database IDs

• PubChem SID: 162218952
• PubChem CID: 51052024

CALCULATED PROPERTIES

• Acid pKa: 15.281945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3437817
• LogD (pH = 7.4): 2.3443155
• Log P: 2.3443224
• Molar Refractivity: 55.6699 cm^3
• Polarizability: 21.02959 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true