(2E)-2-hydrazinylidene-3-methyl-2,3-dihydro-1,3-benzothiazole hydrate hydrochloride

• ChemBase ID: 122931
• Molecular Formular: C8H12ClN3OS
• Molecular Mass: 233.71838
• Monoisotopic Mass: 233.0389607
• SMILES: c\1(=N/N)/n(c2c(s1)cccc2)C.Cl.O
• Canonical SMILES: N/N=c\1/sc2c(n1C)cccc2.O.Cl
• InChI: InChI=1S/C8H9N3S.ClH.H2O/c1-11-6-4-2-3-5-7(6)12-8(11)10-9;;/h2-5H,9H2,1H3;1H;1H2/b10-8+
• InChIKey: IYXXQOGEFHAQGU-PIHABLKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-hydrazinylidene-3-methyl-2,3-dihydro-1,3-benzothiazole hydrate hydrochloride
• IUPAC Traditional name: (2E)-2-hydrazinylidene-3-methyl-1,3-benzothiazole hydrate hydrochloride
• Synonyms: (E)-2-hydrazono-3-methyl-2,3-dihydrobenzo[d]thiazole hydrochloride hydrate

Database IDs

• PubChem SID: 162217284
• PubChem CID: 6508671

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7250451
• LogD (pH = 7.4): 1.7272712
• Log P: 1.7272997
• Molar Refractivity: 53.4835 cm^3
• Polarizability: 19.623844 Å^3
• Polar Surface Area: 41.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl, H2O