5-nitro-2-{[1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl}benzaldehyde

• ChemBase ID: 84581
• Molecular Formular: C13H7N3O3S2
• Molecular Mass: 317.34298
• Monoisotopic Mass: 316.9928831
• SMILES: s1c(nc2c1nccc2)Sc1c(cc(cc1)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1cc(ccc1Sc1nc2c(s1)nccc2)[N+](=O)[O-]
• InChI: InChI=1S/C13H7N3O3S2/c17-7-8-6-9(16(18)19)3-4-11(8)20-13-15-10-2-1-5-14-12(10)21-13/h1-7H
• InChIKey: XKDSSRVCLYGOGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-{[1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl}benzaldehyde
• IUPAC Traditional name: 5-nitro-2-{[1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl}benzaldehyde
• Synonyms: 5-nitro-2-(pyrido[3,2-d][1,3]thiazol-2-ylthio)benzaldehyde

Database IDs

• MDL Number: MFCD00220001
• PubChem SID: 162071697
• PubChem CID: 2782241

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7887468
• LogD (pH = 7.4): 3.7887473
• Log P: 3.7887473
• Molar Refractivity: 80.9905 cm^3
• Polarizability: 30.539606 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true