4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzaldehyde

• ChemBase ID: 229051
• Molecular Formular: C14H8N2O3S2
• Molecular Mass: 316.35492
• Monoisotopic Mass: 315.99763413
• SMILES: c1(nc2c(s1)cccc2)Sc1c([N+](=O)[O-])cc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Sc1nc2c(s1)cccc2
• InChI: InChI=1S/C14H8N2O3S2/c17-8-9-5-6-13(11(7-9)16(18)19)21-14-15-10-3-1-2-4-12(10)20-14/h1-8H
• InChIKey: SLHWAGFVTGZGPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzaldehyde
• Synonyms: 4-(Benzothiazol-2-ylsulfanyl)-3-nitro-benzaldehyde

Database IDs

• MDL Number: MFCD03966855
• PubChem SID: 164284961
• PubChem CID: 2242829

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6389494
• LogD (pH = 7.4): 4.6389575
• Log P: 4.638958
• Molar Refractivity: 83.1948 cm^3
• Polarizability: 32.050396 Å^3
• Polar Surface Area: 75.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.387

Product Information

• Purity: 95%