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

• ChemBase ID: 230494
• Molecular Formular: C18H15N3O3S
• Molecular Mass: 353.395
• Monoisotopic Mass: 353.08341236
• SMILES: S1(=O)(=O)N(c2c3c1cccc3ccc2)Cc1ccc(C(=O)NN)cc1
• Canonical SMILES: NNC(=O)c1ccc(cc1)CN1c2cccc3c2c(S1(=O)=O)ccc3
• InChI: InChI=1S/C18H15N3O3S/c19-20-18(22)14-9-7-12(8-10-14)11-21-15-5-1-3-13-4-2-6-16(17(13)15)25(21,23)24/h1-10H,11,19H2,(H,20,22)
• InChIKey: ZAQRAQVNCROGOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({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}methyl)benzohydrazide
• IUPAC Traditional name: 4-({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}methyl)benzohydrazide
• Synonyms: 4-(1,1-Dioxo-1H-1lambda*6*-naphtho[1,8-cd]isothiazol-2-ylmethyl)-benzoic acid hydrazide

Database IDs

• MDL Number: MFCD03147250
• PubChem SID: 164286404
• PubChem CID: 2404795

CALCULATED PROPERTIES

• Acid pKa: 14.370309
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9785676
• LogD (pH = 7.4): 1.9794446
• Log P: 1.9794558
• Molar Refractivity: 96.3542 cm^3
• Polarizability: 38.057922 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 1.959

Product Information

• Purity: 95%