2-(1,3-benzothiazol-2-ylsulfanyl)propanehydrazide

• ChemBase ID: 27344
• Molecular Formular: C10H11N3OS2
• Molecular Mass: 253.34384
• Monoisotopic Mass: 253.03435399
• SMILES: c1(nc2c(s1)cccc2)SC(C(=O)NN)C
• Canonical SMILES: NNC(=O)C(Sc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C10H11N3OS2/c1-6(9(14)13-11)15-10-12-7-4-2-3-5-8(7)16-10/h2-6H,11H2,1H3,(H,13,14)
• InChIKey: VOGBLLDTRYGTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-ylsulfanyl)propanehydrazide
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-ylsulfanyl)propanehydrazide
• Synonyms: 2-(1,3-Benzothiazol-2-ylthio)propanohydrazide

Database IDs

• CAS Number: 99055-98-8
• MDL Number: MFCD02161583
• PubChem SID: 160990651
• PubChem CID: 3534218

CALCULATED PROPERTIES

• Acid pKa: 12.079004
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0555227
• LogD (pH = 7.4): 2.0578954
• Log P: 2.0579343
• Molar Refractivity: 66.3933 cm^3
• Polarizability: 26.859167 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false