1-{2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,5-dihydro(2H4)-1H-imidazol-1-yl}ethan-1-one

• ChemBase ID: 159502
• Molecular Formular: C11H10ClN5OS
• Molecular Mass: 295.748
• Monoisotopic Mass: 295.02945865
• SMILES: c1cc(c(c2c1nsn2)NC1=NCCN1C(=O)C)Cl
• Canonical SMILES: CC(=O)N1CCN=C1Nc1c(Cl)ccc2c1nsn2
• InChI: InChI=1S/C11H10ClN5OS/c1-6(18)17-5-4-13-11(17)14-9-7(12)2-3-8-10(9)16-19-15-8/h2-3H,4-5H2,1H3,(H,13,14)
• InChIKey: NBGDKTHDTLEUQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,5-dihydro(^2H₄)-1H-imidazol-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino](^2H₄)imidazol-1-yl}ethanone
• Synonyms: 1-[2-[(5-Chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,5-dihydro-1H-imidazol-1-yl-d4]-ethanone; 1-Acetyl-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4,5-dihydro-1H-imidazol-d4-2-amine; N-Acetyl Tizanidine-d4

Database IDs

• PubChem SID: 162253637
• PubChem CID: 71313009

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9014595
• LogD (pH = 7.4): 1.9021723
• Log P: 1.9021814
• Molar Refractivity: 74.3323 cm^3
• Polarizability: 28.289112 Å^3
• Polar Surface Area: 70.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - A188872

Tizanidine derivative.