N-(2-hydroxyethyl)-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 347190
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: n1c(sc2c1cc(C(=O)N(Cc1n(ccn1)C)CCO)cc2)C
• Canonical SMILES: OCCN(C(=O)c1ccc2c(c1)nc(s2)C)Cc1nccn1C
• InChI: InChI=1S/C16H18N4O2S/c1-11-18-13-9-12(3-4-14(13)23-11)16(22)20(7-8-21)10-15-17-5-6-19(15)2/h3-6,9,21H,7-8,10H2,1-2H3
• InChIKey: PSMKIYSJUFFCKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzothiazole-5-carboxamide
• Synonyms: N-(2-hydroxyethyl)-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572783
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19854236
• LogD (pH = 7.4): 0.7296113
• Log P: 0.74727255
• Molar Refractivity: 88.5246 cm^3
• Polarizability: 34.537918 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.09
• LOG S: -3.0
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5