2-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 726890
• Molecular Formular: C13H13N3OS2
• Molecular Mass: 291.39182
• Monoisotopic Mass: 291.05000405
• SMILES: n1(c(=O)c2c(s1)cccc2)Cc1c(nns1)C(C)C
• Canonical SMILES: CC(c1nnsc1Cn1sc2c(c1=O)cccc2)C
• InChI: InChI=1S/C13H13N3OS2/c1-8(2)12-11(18-15-14-12)7-16-13(17)9-5-3-4-6-10(9)19-16/h3-6,8H,7H2,1-2H3
• InChIKey: DBMZFMXTHNXGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1,2-benzothiazol-3-one
• Synonyms: 2-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4021502
• LogD (pH = 7.4): 3.4021509
• Log P: 3.4021509
• Molar Refractivity: 76.8928 cm^3
• Polarizability: 29.306807 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.22
• LOG S: -4.08
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3