2-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 562388
• Molecular Formular: C11H8N2OS2
• Molecular Mass: 248.32402
• Monoisotopic Mass: 248.00780489
• SMILES: n1(c(=O)c2c(s1)cccc2)Cc1scnc1
• Canonical SMILES: O=c1n(Cc2cncs2)sc2c1cccc2
• InChI: InChI=1S/C11H8N2OS2/c14-11-9-3-1-2-4-10(9)16-13(11)6-8-5-12-7-15-8/h1-5,7H,6H2
• InChIKey: XIBSSOXWQWPDOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-(1,3-thiazol-5-ylmethyl)-1,2-benzothiazol-3-one
• Synonyms: 2-(1,3-thiazol-5-ylmethyl)-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0972438
• LogD (pH = 7.4): 2.0973127
• Log P: 2.0973136
• Molar Refractivity: 64.0103 cm^3
• Polarizability: 24.7058 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.53
• LOG S: -2.32
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2