5,5-dimethyl-2-(morpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

• ChemBase ID: 4726
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: CC1(C)Cc2c(C(=O)C1)sc(N1CCOCC1)n2
• Canonical SMILES: O=C1CC(C)(C)Cc2c1sc(n2)N1CCOCC1
• InChI: InChI=1S/C13H18N2O2S/c1-13(2)7-9-11(10(16)8-13)18-12(14-9)15-3-5-17-6-4-15/h3-8H2,1-2H3
• InChIKey: DZXMARZBAUMWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-2-(morpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
• IUPAC Traditional name: 5,5-dimethyl-2-(morpholin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one
• Synonyms: 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one

Database IDs

• PubChem SID: 160968158; 99443544
• PubChem CID: 622262

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.311077
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1071124
• LogD (pH = 7.4): 2.1071322
• Log P: 2.1071324
• Molar Refractivity: 70.8955 cm^3
• Polarizability: 27.000319 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.18
• LOG S: -2.68
• Solubility (Water): 5.57e-01 g/l

DETAILS

DrugBank - DB07073

Drug information: experimental