5-[({[methyl(oxo)phenyl-$l^{6}-sulfanylidene]carbamothioyl}amino)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 82786
• Molecular Formular: C15H12N4O4S2
• Molecular Mass: 376.41018
• Monoisotopic Mass: 376.02999688
• SMILES: [n+]1(c2c(no1)cc(cc2)C(=O)NC(=S)N=S(=O)(c1ccccc1)C)[O-]
• Canonical SMILES: S=C(N=S(=O)(c1ccccc1)C)NC(=O)c1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C15H12N4O4S2/c1-25(22,11-5-3-2-4-6-11)18-15(24)16-14(20)10-7-8-13-12(9-10)17-23-19(13)21/h2-9H,1H3,(H,16,20,24)
• InChIKey: UVNHYKQTRXTJNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({[methyl(oxo)phenyl-$l^{6}-sulfanylidene]carbamothioyl}amino)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-[({[methyl(oxo)phenyl-$l^{6}-sulfanylidene]carbamothioyl}amino)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 5-[({[(1-methyl-1-oxo-1-phenyl-lambda~6~-sulphanylidene)amino]carbothioyl}amino)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate

Database IDs

• MDL Number: MFCD00098254
• PubChem SID: 162069905
• PubChem CID: 2779090

CALCULATED PROPERTIES

• Acid pKa: 8.147926
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9838738
• LogD (pH = 7.4): 1.9152099
• Log P: 2.0154
• Molar Refractivity: 117.7658 cm^3
• Polarizability: 37.849483 Å^3
• Polar Surface Area: 110.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true