2-amino-3a,4,5,7a-tetrahydro-1,3-benzothiazol-4-one

• ChemBase ID: 71202
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: S1C(=NC2C1C=CCC2=O)N
• Canonical SMILES: O=C1CC=CC2C1N=C(S2)N
• InChI: InChI=1S/C7H8N2OS/c8-7-9-6-4(10)2-1-3-5(6)11-7/h1,3,5-6H,2H2,(H2,8,9)
• InChIKey: OZBKGPDWLSYQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3a,4,5,7a-tetrahydro-1,3-benzothiazol-4-one
• IUPAC Traditional name: 2-amino-5,7a-dihydro-3aH-1,3-benzothiazol-4-one
• Synonyms: 2-Amino-5,7a-dihydrobenzo[d]-thiazol-4(3aH)-one

Database IDs

• PubChem SID: 162103606
• PubChem CID: 71299889

CALCULATED PROPERTIES

• Acid pKa: 14.127277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9594974
• LogD (pH = 7.4): 0.48759237
• Log P: 0.72499156
• Molar Refractivity: 45.1776 cm^3
• Polarizability: 16.968124 Å^3
• Polar Surface Area: 55.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false