N-tert-butyl-3-[1-(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)hydrazin-1-yl]propanamide

• ChemBase ID: 57762
• Molecular Formular: C14H20N4O3S
• Molecular Mass: 324.3986
• Monoisotopic Mass: 324.12561152
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)N(CCC(=O)NC(C)(C)C)N
• Canonical SMILES: O=C(NC(C)(C)C)CCN(C1=NS(=O)(=O)c2c1cccc2)N
• InChI: InChI=1S/C14H20N4O3S/c1-14(2,3)16-12(19)8-9-18(15)13-10-6-4-5-7-11(10)22(20,21)17-13/h4-7H,8-9,15H2,1-3H3,(H,16,19)
• InChIKey: GGBGKPSCTBHJSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-[1-(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)hydrazin-1-yl]propanamide
• IUPAC Traditional name: N-tert-butyl-3-[1-(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)hydrazin-1-yl]propanamide
• Synonyms: N-(tert-Butyl)-3-[1-(1,1-dioxido-1,2-benzisothiazol-3-yl)hydrazino]propanamide

Database IDs

• MDL Number: MFCD01873077
• PubChem SID: 162062525
• PubChem CID: 4225540

CALCULATED PROPERTIES

• Acid pKa: 14.756866
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.11866679
• LogD (pH = 7.4): 0.12221577
• Log P: 0.12226122
• Molar Refractivity: 84.9407 cm^3
• Polarizability: 32.99235 Å^3
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false