5-nitro-2,3-dihydro-1,3-benzothiazol-2-one

• ChemBase ID: 292612
• Molecular Formular: C7H4N2O3S
• Molecular Mass: 196.18326
• Monoisotopic Mass: 195.994263
• SMILES: [O-][N+](=O)c1cc2c(sc(=O)[nH]2)cc1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]c(=O)s2
• InChI: InChI=1S/C7H4N2O3S/c10-7-8-5-3-4(9(11)12)1-2-6(5)13-7/h1-3H,(H,8,10)
• InChIKey: GLRHCXKQSXFQHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 5-nitro-3H-1,3-benzothiazol-2-one
• Synonyms: 5-Nitrobenzo[d]thiazol-2(3H)-one

Database IDs

• CAS Number: 62386-22-5
• PubChem SID: 180678143
• PubChem CID: 579063

CALCULATED PROPERTIES

• Acid pKa: 10.881943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9294969
• LogD (pH = 7.4): 1.9293627
• Log P: 1.9294987
• Molar Refractivity: 49.028 cm^3
• Polarizability: 17.67739 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%