5-nitro-2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 255432
• Molecular Formular: C10H6N4O2S
• Molecular Mass: 246.24524
• Monoisotopic Mass: 246.02114645
• SMILES: c1(nc2c([nH]1)ccc([N+](=O)[O-])c2)c1ncsc1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nc([nH]2)c1cscn1
• InChI: InChI=1S/C10H6N4O2S/c15-14(16)6-1-2-7-8(3-6)13-10(12-7)9-4-17-5-11-9/h1-5H,(H,12,13)
• InChIKey: LPEUFGNVMRMLRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-nitro-2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazole
• Synonyms: 5-nitro-2-(1,3-thiazol-4-yl)-1H-benzimidazole

Database IDs

• MDL Number: MFCD09971573
• PubChem SID: 164311342
• PubChem CID: 11557818

CALCULATED PROPERTIES

• Acid pKa: 9.311314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.268366
• LogD (pH = 7.4): 2.2642534
• Log P: 2.2689016
• Molar Refractivity: 72.2312 cm^3
• Polarizability: 24.581436 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 2.194

Product Information

• Purity: 95%