4-methyl-2-[(oxolan-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 123141
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: c1(c(nc(s1)NCC1OCCC1)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)NCC1CCCO1
• InChI: InChI=1S/C10H14N2O3S/c1-6-8(9(13)14)16-10(12-6)11-5-7-3-2-4-15-7/h7H,2-5H2,1H3,(H,11,12)(H,13,14)
• InChIKey: JZHCJZBEZQCGOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[(oxolan-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-[(oxolan-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-(((tetrahydrofuran-2-yl)methyl)amino)thiazole-5-carboxylic acid

Database IDs

• PubChem SID: 162217494
• PubChem CID: 20109888

CALCULATED PROPERTIES

• Acid pKa: 3.9027631
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.48664144
• LogD (pH = 7.4): -2.0897076
• Log P: 1.1290482
• Molar Refractivity: 60.82 cm^3
• Polarizability: 22.655855 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true