3,4-dimethyl-2-[(2-phenylethyl)amino]-5-(propanoyloxy)-1,3-thiazol-3-ium chloride

• ChemBase ID: 84071
• Molecular Formular: C16H21ClN2O2S
• Molecular Mass: 340.86814
• Monoisotopic Mass: 340.1012266
• SMILES: [n+]1(c(sc(c1C)OC(=O)CC)NCCc1ccccc1)C.[Cl-]
• Canonical SMILES: CCC(=O)Oc1sc([n+](c1C)C)NCCc1ccccc1.[Cl-]
• InChI: InChI=1S/C16H20N2O2S.ClH/c1-4-14(19)20-15-12(2)18(3)16(21-15)17-11-10-13-8-6-5-7-9-13;/h5-9H,4,10-11H2,1-3H3;1H
• InChIKey: WBLCPHMYONYJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-2-[(2-phenylethyl)amino]-5-(propanoyloxy)-1,3-thiazol-3-ium chloride
• IUPAC Traditional name: 3,4-dimethyl-2-[(2-phenylethyl)amino]-5-(propanoyloxy)-1,3-thiazol-3-ium chloride
• Synonyms: 3,4-dimethyl-2-(phenethylamino)-1,3-thiazol-3-ium-5-yl propanoate chloride

Database IDs

• MDL Number: MFCD00206954
• PubChem SID: 162071187
• PubChem CID: 2781394

CALCULATED PROPERTIES

• Acid pKa: 17.696379
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0907171
• LogD (pH = 7.4): -1.0907171
• Log P: -1.0907171
• Molar Refractivity: 95.8969 cm^3
• Polarizability: 32.501907 Å^3
• Polar Surface Area: 42.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true