ethyl 3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carboxylate hydrochloride

• ChemBase ID: 81809
• Molecular Formular: C9H13ClN2O2S
• Molecular Mass: 248.72972
• Monoisotopic Mass: 248.03862635
• SMILES: s1c2=NCCn2c(c1C(=O)OCC)C.Cl
• Canonical SMILES: Cc1c(sc2=NCCn12)C(=O)OCC.Cl
• InChI: InChI=1S/C9H12N2O2S.ClH/c1-3-13-8(12)7-6(2)11-5-4-10-9(11)14-7;/h3-5H2,1-2H3;1H
• InChIKey: SMNIBALWWVPOJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carboxylate hydrochloride
• Synonyms: ethyl 3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxylate hydrochloride

Database IDs

• CAS Number: 34467-12-4
• MDL Number: MFCD01720210
• PubChem SID: 162068928
• PubChem CID: 214852

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.85330427
• LogD (pH = 7.4): 0.90201294
• Log P: 0.902671
• Molar Refractivity: 57.7597 cm^3
• Polarizability: 21.371574 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-195°C