5-({[(4-chlorophenyl)carbamothioyl]amino}carbonyl)-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 82784
• Molecular Formular: C14H9ClN4O3S
• Molecular Mass: 348.76426
• Monoisotopic Mass: 348.00838885
• SMILES: [n+]1(c2c(no1)cc(cc2)C(=O)NC(=S)Nc1ccc(cc1)Cl)[O-]
• Canonical SMILES: S=C(NC(=O)c1ccc2c(c1)no[n+]2[O-])Nc1ccc(cc1)Cl
• InChI: InChI=1S/C14H9ClN4O3S/c15-9-2-4-10(5-3-9)16-14(23)17-13(20)8-1-6-12-11(7-8)18-22-19(12)21/h1-7H,(H2,16,17,20,23)
• InChIKey: PKFNCDPFNKXOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(4-chlorophenyl)carbamothioyl]amino}carbonyl)-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-({[(4-chlorophenyl)carbamothioyl]amino}carbonyl)-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 5-({[(4-chloroanilino)carbothioyl]amino}carbonyl)-2,1,3-benzoxadiazol-1-ium-1-olate

Database IDs

• MDL Number: MFCD00097453
• PubChem SID: 162069903
• PubChem CID: 2779085

CALCULATED PROPERTIES

• Acid pKa: 5.4917216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8198197
• LogD (pH = 7.4): 1.6717626
• Log P: 3.1164
• Molar Refractivity: 112.007 cm^3
• Polarizability: 34.19788 Å^3
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true