4-[(1,3-benzothiazol-2-ylsulfanyl)methyl]benzohydrazide

• ChemBase ID: 230488
• Molecular Formular: C15H13N3OS2
• Molecular Mass: 315.41322
• Monoisotopic Mass: 315.05000405
• SMILES: c1(nc2c(s1)cccc2)SCc1ccc(C(=O)NN)cc1
• Canonical SMILES: NNC(=O)c1ccc(cc1)CSc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H13N3OS2/c16-18-14(19)11-7-5-10(6-8-11)9-20-15-17-12-3-1-2-4-13(12)21-15/h1-8H,9,16H2,(H,18,19)
• InChIKey: YOTGUBMIVSMJKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,3-benzothiazol-2-ylsulfanyl)methyl]benzohydrazide
• IUPAC Traditional name: 4-[(1,3-benzothiazol-2-ylsulfanyl)methyl]benzohydrazide
• Synonyms: 4-(Benzothiazol-2-ylsulfanylmethyl)-benzoic acid hydrazide

Database IDs

• MDL Number: MFCD03147241
• PubChem SID: 164286398
• PubChem CID: 2435403

CALCULATED PROPERTIES

• Acid pKa: 14.382156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5998943
• LogD (pH = 7.4): 3.6007872
• Log P: 3.6007986
• Molar Refractivity: 87.5852 cm^3
• Polarizability: 34.387447 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.924

Product Information

• Purity: 95%