2,3-dihydro(4,5,6,7,7a-13C5)-1,2-benzothiazol-3-one

• ChemBase ID: 161263
• Molecular Formular: C7H5NOS
• Molecular Mass: 156.14897419
• Monoisotopic Mass: 156.02595898
• SMILES: [13cH]1[13cH][13cH][13cH][13c]2c1c(=O)[nH]s2
• Canonical SMILES: O=c1[nH]s[13c]2c1[13cH][13cH][13cH][13cH]2
• InChI: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)/i1+1,2+1,3+1,4+1,6+1
• InChIKey: DMSMPAJRVJJAGA-ZFKNMOOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro(4,5,6,7,7a-^1^3C₅)-1,2-benzothiazol-3-one
• IUPAC Traditional name: (4,5,6,7,7a-^1^3C₅)-2H-1,2-benzothiazol-3-one
• Synonyms: 1,2-Benzisothiazol-3(2H)-one-13C6; 3-Hydroxy-1,2-benzisothiazole-13C6; Acticide BIT-13C6; Apizas AP-DS-13C6; BIT-13C6; Benzisothiazolone-13C6; Benzo[d]isothiazol-3(2H)-one-13C6; Benzocil-13C6; Bestcide 200K-13C6; Bioban BIT 20DPG; Canguard BIT; Canguard BIT 20DPG; Proxel BD; Topcide 600; Benzoisothiazol-3-one-13C6

Database IDs

• PubChem SID: 162255398
• PubChem CID: 71313698

CALCULATED PROPERTIES

• Acid pKa: 9.480699
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.357892
• LogD (pH = 7.4): 1.3547517
• Log P: 1.3579322
• Molar Refractivity: 39.5085 cm^3
• Polarizability: 15.471878 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B204037

Labelled Benzoisothiazol-3-one (B204035). Antimicrobial agent.

REFERENCES

• Endo, J., et al.: Biosci. Biotechnol. Biochem., 73, 183 (2009)
• Zhang, X., et al.: Bioorg. Med. Chem., 17, 855 (2009)