2-{2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl}acetohydrazide

• ChemBase ID: 239644
• Molecular Formular: C12H11N3O3S
• Molecular Mass: 277.29904
• Monoisotopic Mass: 277.05211223
• SMILES: S1(=O)(=O)N(c2c3c1cccc3ccc2)CC(=O)NN
• Canonical SMILES: NNC(=O)CN1c2cccc3c2c(S1(=O)=O)ccc3
• InChI: InChI=1S/C12H11N3O3S/c13-14-11(16)7-15-9-5-1-3-8-4-2-6-10(12(8)9)19(15,17)18/h1-6H,7,13H2,(H,14,16)
• InChIKey: NLYCAGZGYKYLSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,2-dioxo-2λ^6-thia-3-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-yl}acetohydrazide
• IUPAC Traditional name: 2-{2,2-dioxo-2λ^6-thia-3-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-yl}acetohydrazide
• Synonyms: 2-(1,1-dioxido-2H-naphtho[1,8-cd]isothiazol-2-yl)acetohydrazide

Database IDs

• MDL Number: MFCD06357902
• PubChem SID: 164295554
• PubChem CID: 2512763

CALCULATED PROPERTIES

• Acid pKa: 11.71869
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07443936
• LogD (pH = 7.4): 0.07535201
• Log P: 0.075383104
• Molar Refractivity: 70.57 cm^3
• Polarizability: 28.696724 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.555

Product Information

• Purity: 95%