2-[(4-nitro-1H-pyrazol-3-yl)sulfanyl]-1,3-benzothiazole

• ChemBase ID: 58319
• Molecular Formular: C10H6N4O2S2
• Molecular Mass: 278.31024
• Monoisotopic Mass: 277.99321745
• SMILES: n1c(c(c[nH]1)[N+](=O)[O-])Sc1nc2c(s1)cccc2
• Canonical SMILES: [O-][N+](=O)c1c[nH]nc1Sc1nc2c(s1)cccc2
• InChI: InChI=1S/C10H6N4O2S2/c15-14(16)7-5-11-13-9(7)18-10-12-6-3-1-2-4-8(6)17-10/h1-5H,(H,11,13)
• InChIKey: VEXNQJNRBJBDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-nitro-1H-pyrazol-3-yl)sulfanyl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[(4-nitro-1H-pyrazol-3-yl)sulfanyl]-1,3-benzothiazole
• Synonyms: 2-[(4-Nitro-1H-pyrazol-3-yl)thio]-1,3-benzothiazole

Database IDs

• MDL Number: MFCD15146460
• PubChem SID: 162063082
• PubChem CID: 46318328

CALCULATED PROPERTIES

• Acid pKa: 8.660404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8247938
• LogD (pH = 7.4): 3.8020613
• Log P: 3.8250968
• Molar Refractivity: 70.6117 cm^3
• Polarizability: 27.025822 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false