3-(prop-2-en-1-yl)-2,3-dihydro-1,3-benzothiazol-2-one

• ChemBase ID: 87108
• Molecular Formular: C10H9NOS
• Molecular Mass: 191.24956
• Monoisotopic Mass: 191.04048491
• SMILES: n1(c(=O)sc2ccccc12)CC=C
• Canonical SMILES: C=CCn1c(=O)sc2c1cccc2
• InChI: InChI=1S/C10H9NOS/c1-2-7-11-8-5-3-4-6-9(8)13-10(11)12/h2-6H,1,7H2
• InChIKey: CUAPJBQDSYKIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yl)-2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 3-(prop-2-en-1-yl)-1,3-benzothiazol-2-one
• Synonyms: 3-allyl-2,3-dihydro-1,3-benzothiazol-2-one

Database IDs

• MDL Number: MFCD00114356
• PubChem SID: 162074224
• PubChem CID: 2801692

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5848303
• LogD (pH = 7.4): 2.5848303
• Log P: 2.5848303
• Molar Refractivity: 54.9861 cm^3
• Polarizability: 20.98775 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true