2,6-dichloro-N'-(1,2,3-thiadiazole-4-carbonyl)pyridine-4-carbohydrazide

• ChemBase ID: 85921
• Molecular Formular: C9H5Cl2N5O2S
• Molecular Mass: 318.1393
• Monoisotopic Mass: 316.95410079
• SMILES: n1nc(cs1)C(=O)NNC(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)NNC(=O)c1csnn1
• InChI: InChI=1S/C9H5Cl2N5O2S/c10-6-1-4(2-7(11)12-6)8(17)14-15-9(18)5-3-19-16-13-5/h1-3H,(H,14,17)(H,15,18)
• InChIKey: JCKZGELXDUFCHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N'-(1,2,3-thiadiazole-4-carbonyl)pyridine-4-carbohydrazide
• IUPAC Traditional name: 2,6-dichloro-N'-(1,2,3-thiadiazole-4-carbonyl)pyridine-4-carbohydrazide
• Synonyms: N'4-(1,2,3-thiadiazol-4-ylcarbonyl)-2,6-dichloropyridine-4-carbohydrazide

Database IDs

• MDL Number: MFCD00207616
• PubChem SID: 162073037
• PubChem CID: 2796798

CALCULATED PROPERTIES

• Acid pKa: 10.95748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.493969
• LogD (pH = 7.4): 1.4938638
• Log P: 1.4939704
• Molar Refractivity: 72.1741 cm^3
• Polarizability: 25.927795 Å^3
• Polar Surface Area: 96.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true