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

• ChemBase ID: 79221
• Molecular Formular: C14H14BrCl2N3OS
• Molecular Mass: 423.15546
• Monoisotopic Mass: 420.94180044
• SMILES: [n+]1(c(/N=C/N(C)C)scc1)CC(=O)c1ccc(c(c1)Cl)Cl.[Br-]
• Canonical SMILES: CN(/C=N/c1scc[n+]1CC(=O)c1ccc(c(c1)Cl)Cl)C.[Br-]
• InChI: InChI=1S/C14H14Cl2N3OS.BrH/c1-18(2)9-17-14-19(5-6-21-14)8-13(20)10-3-4-11(15)12(16)7-10;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1
• InChIKey: QYDCVUCBNYMYGF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00114203
• PubChem SID: 162043984
• PubChem CID: 2774847

CALCULATED PROPERTIES

• Acid pKa: 14.037039
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6860651
• LogD (pH = 7.4): -0.6695683
• Log P: -0.6693537
• Molar Refractivity: 98.941 cm^3
• Polarizability: 32.934036 Å^3
• Polar Surface Area: 36.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true