methyl 2-amino-4-(2-methoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 124600
• Molecular Formular: C8H10N2O4S
• Molecular Mass: 230.241
• Monoisotopic Mass: 230.03612781
• SMILES: c1(c(nc(s1)N)CC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)Cc1nc(sc1C(=O)OC)N
• InChI: InChI=1S/C8H10N2O4S/c1-13-5(11)3-4-6(7(12)14-2)15-8(9)10-4/h3H2,1-2H3,(H2,9,10)
• InChIKey: PXALLAPTWSEEKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(2-methoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(2-methoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate
• Synonyms: methyl 2-amino-4-(2-methoxy-2-oxoethyl)thiazole-5-carboxylate

Database IDs

• PubChem SID: 162218953
• PubChem CID: 32639824

CALCULATED PROPERTIES

• Acid pKa: 15.129973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.79252535
• LogD (pH = 7.4): 0.7927686
• Log P: 0.7927717
• Molar Refractivity: 52.9542 cm^3
• Polarizability: 20.199903 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true