2-chloro-N'-[4-(chloromethyl)-1,3-thiazol-2-yl]benzohydrazide hydrochloride

• ChemBase ID: 80948
• Molecular Formular: C11H10Cl3N3OS
• Molecular Mass: 338.6406
• Monoisotopic Mass: 336.961016
• SMILES: n1c(scc1CCl)NNC(=O)c1ccccc1Cl.Cl
• Canonical SMILES: ClCc1csc(n1)NNC(=O)c1ccccc1Cl.Cl
• InChI: InChI=1S/C11H9Cl2N3OS.ClH/c12-5-7-6-18-11(14-7)16-15-10(17)8-3-1-2-4-9(8)13;/h1-4,6H,5H2,(H,14,16)(H,15,17);1H
• InChIKey: RGBHXVIUXDXMHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-[4-(chloromethyl)-1,3-thiazol-2-yl]benzohydrazide hydrochloride
• IUPAC Traditional name: 2-chloro-N'-[4-(chloromethyl)-1,3-thiazol-2-yl]benzohydrazide hydrochloride
• Synonyms: N'1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-chlorobenzene-1-carbohydrazide hydrochloride

Database IDs

• MDL Number: MFCD00208479
• PubChem SID: 162068067
• PubChem CID: 2776782

CALCULATED PROPERTIES

• Acid pKa: 10.375926
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5418825
• LogD (pH = 7.4): 3.541484
• Log P: 3.5418906
• Molar Refractivity: 73.6482 cm^3
• Polarizability: 27.361986 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true