2-amino-5-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

• ChemBase ID: 14060
• Molecular Formular: C13H12N2OS
• Molecular Mass: 244.31218
• Monoisotopic Mass: 244.06703401
• SMILES: c12c(C(=O)CC(C1)c1ccccc1)sc(n2)N
• Canonical SMILES: Nc1sc2c(n1)CC(CC2=O)c1ccccc1
• InChI: InChI=1S/C13H12N2OS/c14-13-15-10-6-9(7-11(16)12(10)17-13)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,14,15)
• InChIKey: HRSUKZMYFXBXMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
• IUPAC Traditional name: 2-amino-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one
• Synonyms: 2-Amino-5-phenyl-5,6-dihydro-1,3-benzothiazol-7(4H)-one

Database IDs

• MDL Number: MFCD00170019
• PubChem SID: 160977367
• PubChem CID: 2876508

CALCULATED PROPERTIES

• Acid pKa: 14.824075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2200155
• LogD (pH = 7.4): 2.2223895
• Log P: 2.22242
• Molar Refractivity: 67.7127 cm^3
• Polarizability: 25.457788 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false