(1-amino-2-chloroethylidene)amino 1,2,3-thiadiazole-4-carboxylate

• ChemBase ID: 85941
• Molecular Formular: C5H5ClN4O2S
• Molecular Mass: 220.6368
• Monoisotopic Mass: 219.9821741
• SMILES: n1nc(cs1)C(=O)O/N=C(\N)/CCl
• Canonical SMILES: N/C(=N\OC(=O)c1csnn1)/CCl
• InChI: InChI=1S/C5H5ClN4O2S/c6-1-4(7)9-12-5(11)3-2-13-10-8-3/h2H,1H2,(H2,7,9)
• InChIKey: RSODZKVMBKBRLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-2-chloroethylidene)amino 1,2,3-thiadiazole-4-carboxylate
• IUPAC Traditional name: (1-amino-2-chloroethylidene)amino 1,2,3-thiadiazole-4-carboxylate
• Synonyms: 2-chloro-N'-[(1,2,3-thiadiazol-4-ylcarbonyl)oxy]ethanimidamide

Database IDs

• MDL Number: MFCD01567038
• PubChem SID: 162073057
• PubChem CID: 5820324

CALCULATED PROPERTIES

• Acid pKa: 19.403872
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5452013
• LogD (pH = 7.4): 0.5453553
• Log P: 0.5453573
• Molar Refractivity: 46.9109 cm^3
• Polarizability: 17.598053 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true