[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]carbonitrile

• ChemBase ID: 164129
• Molecular Formular: C7H3ClN4S
• Molecular Mass: 210.64352
• Monoisotopic Mass: 209.9766948
• SMILES: c1(c(ccc2c1nsn2)Cl)NC#N
• Canonical SMILES: Clc1ccc2c(c1NC#N)nsn2
• InChI: InChI=1S/C7H3ClN4S/c8-4-1-2-5-7(12-13-11-5)6(4)10-3-9/h1-2,10H
• InChIKey: BPGDXFFKSUUPBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]carbonitrile
• IUPAC Traditional name: (5-chloro-2,1,3-benzothiadiazol-4-yl)aminocarbonitrile
• Synonyms: (5-Chloro-2,1,3-benzothiadiazol-4-yl)-cyanamide

Database IDs

• CAS Number: 51322-80-6
• PubChem SID: 162258264
• PubChem CID: 13785516

CALCULATED PROPERTIES

• Acid pKa: 14.02684
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1742136
• LogD (pH = 7.4): 2.1742141
• Log P: 2.1742141
• Molar Refractivity: 52.4979 cm^3
• Polarizability: 19.543379 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Orange Solid