3-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-(2,2-diethoxyethyl)guanidine

• ChemBase ID: 167266
• Molecular Formular: C13H18ClN5O2S
• Molecular Mass: 343.83232
• Monoisotopic Mass: 343.08697352
• SMILES: c1(c(ccc2c1nsn2)Cl)NC(=N)NCC(OCC)OCC
• Canonical SMILES: CCOC(CNC(=N)Nc1c(Cl)ccc2c1nsn2)OCC
• InChI: InChI=1S/C13H18ClN5O2S/c1-3-20-10(21-4-2)7-16-13(15)17-11-8(14)5-6-9-12(11)19-22-18-9/h5-6,10H,3-4,7H2,1-2H3,(H3,15,16,17)
• InChIKey: QQMACPYAEVZWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-(2,2-diethoxyethyl)guanidine
• IUPAC Traditional name: 3-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-(2,2-diethoxyethyl)guanidine
• Synonyms: 5-Chloro-2,1,3-benzothiadiazol-4-N-2,2-diethoxyethylguanidine; 4-N-2,2-Diethoxyethylguanidine-5-chloro-2,1,3-benzothiadiazole

Database IDs

• PubChem SID: 162261399
• PubChem CID: 71316038

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.7246259
• LogD (pH = 7.4): 2.1568265
• Log P: 2.9180648
• Molar Refractivity: 98.5754 cm^3
• Polarizability: 34.003044 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Orange Solid

DETAILS

Toronto Research Chemicals - D441915

Intermediate in the preparation of Tizanidine (M-2) (T449500) metabolite.