6-amino-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione

• ChemBase ID: 263769
• Molecular Formular: C7H6N2O3S
• Molecular Mass: 198.19914
• Monoisotopic Mass: 198.00991306
• SMILES: S1(=O)(=O)NC(=O)c2c1cc(cc2)N
• Canonical SMILES: Nc1ccc2c(c1)S(=O)(=O)NC2=O
• InChI: InChI=1S/C7H6N2O3S/c8-4-1-2-5-6(3-4)13(11,12)9-7(5)10/h1-3H,8H2,(H,9,10)
• InChIKey: SSRKZHLPNHLAKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2,3-dihydro-1λ^6,2-benzothiazole-1,1,3-trione
• IUPAC Traditional name: 6-amino-2H-1λ^6,2-benzothiazole-1,1,3-trione
• Synonyms: 6-amino-2,3-dihydro-1$l^{6},2-benzothiazole-1,1,3-trione

Database IDs

• MDL Number: MFCD00115506
• PubChem SID: 164319679
• PubChem CID: 64789

CALCULATED PROPERTIES

• Acid pKa: 2.8731873
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.315224
• LogD (pH = 7.4): -1.3229572
• Log P: -0.4934514
• Molar Refractivity: 47.0947 cm^3
• Polarizability: 17.837868 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 0.027

Product Information

• Purity: 95%