1-(2-methoxyphenyl)-5-nitro-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 229984
• Molecular Formular: C14H11N3O3S
• Molecular Mass: 301.32044
• Monoisotopic Mass: 301.05211223
• SMILES: c1(n(c2c(n1)cc([N+](=O)[O-])cc2)c1c(OC)cccc1)S
• Canonical SMILES: COc1ccccc1n1c(S)nc2c1ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C14H11N3O3S/c1-20-13-5-3-2-4-12(13)16-11-7-6-9(17(18)19)8-10(11)15-14(16)21/h2-8H,1H3,(H,15,21)
• InChIKey: WOHMDGFVFHFWFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-5-nitro-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-(2-methoxyphenyl)-5-nitro-1,3-benzodiazole-2-thiol
• Synonyms: 1-(2-Methoxy-phenyl)-5-nitro-1H-benzoimidazole-2-thiol

Database IDs

• MDL Number: MFCD02707162
• PubChem SID: 164285894
• PubChem CID: 3771148

CALCULATED PROPERTIES

• Acid pKa: 7.5961466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4476008
• LogD (pH = 7.4): 3.2450502
• Log P: 3.4513
• Molar Refractivity: 91.2331 cm^3
• Polarizability: 32.362476 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.101

Product Information

• Purity: 95%