2-amino-N-(prop-2-en-1-yl)-1,3-benzothiazole-6-sulfonamide

• ChemBase ID: 113725
• Molecular Formular: C10H11N3O2S2
• Molecular Mass: 269.34324
• Monoisotopic Mass: 269.02926861
• SMILES: S(=O)(=O)(c1cc2sc(nc2cc1)N)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C10H11N3O2S2/c1-2-5-12-17(14,15)7-3-4-8-9(6-7)16-10(11)13-8/h2-4,6,12H,1,5H2,(H2,11,13)
• InChIKey: ZPNSKAXDBIHINP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(prop-2-en-1-yl)-1,3-benzothiazole-6-sulfonamide
• IUPAC Traditional name: 2-amino-N-(prop-2-en-1-yl)-1,3-benzothiazole-6-sulfonamide
• Synonyms: N-Allyl-2-amino-1,3-benzothiazole-6-sulfonamide

Database IDs

• MDL Number: MFCD06405552
• PubChem SID: 162098452
• PubChem CID: 2147986

CALCULATED PROPERTIES

• Molar Refractivity: 67.5197 cm^3
• Polarizability: 27.33362 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.913723
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5198457
• LogD (pH = 7.4): 1.5284494
• Log P: 1.5297525

PROPERTIES

Physical Property

• Partition Coefficient: 1.443

Product Information

• Purity: 95+%