2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrobenzaldehyde

• ChemBase ID: 232164
• Molecular Formular: C14H8N2O3S2
• Molecular Mass: 316.35492
• Monoisotopic Mass: 315.99763413
• SMILES: c1(nc2c(s1)cccc2)Sc1c(cc([N+](=O)[O-])cc1)C=O
• Canonical SMILES: O=Cc1cc(ccc1Sc1nc2c(s1)cccc2)[N+](=O)[O-]
• InChI: InChI=1S/C14H8N2O3S2/c17-8-9-7-10(16(18)19)5-6-12(9)20-14-15-11-3-1-2-4-13(11)21-14/h1-8H
• InChIKey: FLSRTGFBOYMPRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrobenzaldehyde
• Synonyms: 2-(Benzothiazol-2-ylsulfanyl)-5-nitro-benzaldehyde

Database IDs

• MDL Number: MFCD04621699
• PubChem SID: 164288074
• PubChem CID: 2394032

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6389484
• LogD (pH = 7.4): 4.6389575
• Log P: 4.638958
• Molar Refractivity: 83.1948 cm^3
• Polarizability: 32.04525 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%