1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one

• ChemBase ID: 256146
• Molecular Formular: C11H10N2OS
• Molecular Mass: 218.2749
• Monoisotopic Mass: 218.05138395
• SMILES: c1(N2C(=O)CCC2)nc2c(s1)cccc2
• Canonical SMILES: O=C1CCCN1c1nc2c(s1)cccc2
• InChI: InChI=1S/C11H10N2OS/c14-10-6-3-7-13(10)11-12-8-4-1-2-5-9(8)15-11/h1-2,4-5H,3,6-7H2
• InChIKey: IPVOAMZAIZLBIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one
• Synonyms: 1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD07353913
• PubChem SID: 164312056
• PubChem CID: 8026606

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1265008
• LogD (pH = 7.4): 2.126501
• Log P: 2.126501
• Molar Refractivity: 57.4762 cm^3
• Polarizability: 23.464722 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.525

Product Information

• Purity: 95%