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

• ChemBase ID: 34795
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: c\1(=N/N)/n(c2c(s1)cccc2)C
• Canonical SMILES: N/N=c\1/sc2c(n1C)cccc2
• InChI: InChI=1S/C8H9N3S/c1-11-6-4-2-3-5-7(6)12-8(11)10-9/h2-5H,9H2,1H3/b10-8+
• InChIKey: PHOLIFLKGONSGY-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-hydrazinylidene-3-methyl-2,3-dihydro-1,3-benzothiazole
• IUPAC Traditional name: (2E)-2-hydrazinylidene-3-methyl-1,3-benzothiazole
• Synonyms: (2E)-3-Methyl-1,3-benzothiazol-2(3H)-one hydrazone

Database IDs

• CAS Number: 38894-11-0
• MDL Number: MFCD00158810
• PubChem SID: 160998102
• PubChem CID: 5359575

CALCULATED PROPERTIES

• 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
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7250451
• LogD (pH = 7.4): 1.7272712
• Log P: 1.7272997

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false