3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2-{[(dimethylamino)methylidene]amino}-5-methyl-1,3,4-thiadiazol-3-ium bromide

• ChemBase ID: 79224
• Molecular Formular: C14H15BrCl2N4OS
• Molecular Mass: 438.1701
• Monoisotopic Mass: 435.95269948
• SMILES: [n+]1(c(sc(n1)C)/N=C/N(C)C)CC(=O)c1ccc(c(c1)Cl)Cl.[Br-]
• Canonical SMILES: CN(/C=N/c1sc(n[n+]1CC(=O)c1ccc(c(c1)Cl)Cl)C)C.[Br-]
• InChI: InChI=1S/C14H15Cl2N4OS.BrH/c1-9-18-20(14(22-9)17-8-19(2)3)7-13(21)10-4-5-11(15)12(16)6-10;/h4-6,8H,7H2,1-3H3;1H/q+1;/p-1
• InChIKey: RBQWFCZPZSZXPC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2-{[(dimethylamino)methylidene]amino}-5-methyl-1,3,4-thiadiazol-3-ium bromide
• IUPAC Traditional name: 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2-{[(dimethylamino)methylidene]amino}-5-methyl-1,3,4-thiadiazol-3-ium bromide
• Synonyms: 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2-{[(dimethylamino)methylidene]amino}-5-methyl-1,3,4-thiadiazol-3-ium bromide

Database IDs

• MDL Number: MFCD00114016
• PubChem SID: 162043987
• PubChem CID: 2774855

CALCULATED PROPERTIES

• Acid pKa: 13.438867
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.15201974
• LogD (pH = 7.4): 0.15572636
• Log P: 0.15577424
• Molar Refractivity: 112.8891 cm^3
• Polarizability: 33.888355 Å^3
• Polar Surface Area: 49.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true