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

• ChemBase ID: 262502
• Molecular Formular: C7H6N2O3S
• Molecular Mass: 198.19914
• Monoisotopic Mass: 198.00991306
• SMILES: S1(=O)(=O)NC(=O)c2c1ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)C(=O)NS2(=O)=O
• InChI: InChI=1S/C7H6N2O3S/c8-4-1-2-6-5(3-4)7(10)9-13(6,11)12/h1-3H,8H2,(H,9,10)
• InChIKey: XHLASMNHDRLNJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,3-dihydro-1λ^6,2-benzothiazole-1,1,3-trione
• IUPAC Traditional name: 5-amino-2H-1λ^6,2-benzothiazole-1,1,3-trione
• Synonyms: 5-amino-2,3-dihydro-1$l^{6},2-benzothiazole-1,1,3-trione

Database IDs

• MDL Number: MFCD12405559
• PubChem SID: 164318412
• PubChem CID: 64788

CALCULATED PROPERTIES

• Acid pKa: 2.8653402
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3153493
• LogD (pH = 7.4): -1.3229588
• Log P: -0.4746466
• Molar Refractivity: 47.0947 cm^3
• Polarizability: 17.837889 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): 0.027

Product Information

• Purity: 95%