2-({[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]methyl}sulfanyl)-5-(methylsulfanyl)-1,3,4-thiadiazole

• ChemBase ID: 86522
• Molecular Formular: C13H9ClN4O2S4
• Molecular Mass: 416.94916
• Monoisotopic Mass: 415.92968723
• SMILES: [N+](=O)(c1cc(ccc1Cl)c1csc(n1)CSc1nnc(s1)SC)[O-]
• Canonical SMILES: CSc1nnc(s1)SCc1scc(n1)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C13H9ClN4O2S4/c1-21-12-16-17-13(24-12)23-6-11-15-9(5-22-11)7-2-3-8(14)10(4-7)18(19)20/h2-5H,6H2,1H3
• InChIKey: DCPXIODOKGLPIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]methyl}sulfanyl)-5-(methylsulfanyl)-1,3,4-thiadiazole
• IUPAC Traditional name: 2-({[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]methyl}sulfanyl)-5-(methylsulfanyl)-1,3,4-thiadiazole
• Synonyms: 2-({[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]methyl}thio)-5-(methylthio)-1,3,4-thiadiazole

Database IDs

• MDL Number: MFCD00104362
• PubChem SID: 162073638
• PubChem CID: 2799206

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.0954065
• LogD (pH = 7.4): 5.095429
• Log P: 5.0954294
• Molar Refractivity: 102.0429 cm^3
• Polarizability: 39.280746 Å^3
• Polar Surface Area: 84.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false