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

• ChemBase ID: 309840
• Molecular Formular: C12H10N2OS
• Molecular Mass: 230.2856
• Monoisotopic Mass: 230.05138395
• SMILES: c12sc(nc1CCCC2=O)c1cnccc1
• Canonical SMILES: O=C1CCCc2c1sc(n2)c1cccnc1
• InChI: InChI=1S/C12H10N2OS/c15-10-5-1-4-9-11(10)16-12(14-9)8-3-2-6-13-7-8/h2-3,6-7H,1,4-5H2
• InChIKey: COKVUYJORMEUSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16677187

CALCULATED PROPERTIES

• Polarizability: 24.195646 Å^3
• Polar Surface Area: 42.85 Å^2
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7419051
• LogD (pH = 7.4): 1.7532239
• Log P: 1.7533706
• Molar Refractivity: 71.8401 cm^3