2-(4-isothiocyanatophenyl)-6-methyl-1,3-benzothiazole

• ChemBase ID: 229078
• Molecular Formular: C15H10N2S2
• Molecular Mass: 282.3833
• Monoisotopic Mass: 282.02854033
• SMILES: c1(nc2c(s1)cc(cc2)C)c1ccc(N=C=S)cc1
• Canonical SMILES: S=C=Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C
• InChI: InChI=1S/C15H10N2S2/c1-10-2-7-13-14(8-10)19-15(17-13)11-3-5-12(6-4-11)16-9-18/h2-8H,1H3
• InChIKey: LDZBSJGNFLWZNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-isothiocyanatophenyl)-6-methyl-1,3-benzothiazole
• IUPAC Traditional name: 2-(4-isothiocyanatophenyl)-6-methyl-1,3-benzothiazole
• Synonyms: 2-(4-Isothiocyanato-phenyl)-6-methyl-benzothiazole

Database IDs

• CAS Number: 38985-69-2
• MDL Number: MFCD03147412
• PubChem SID: 164284988
• PubChem CID: 2771335

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.6732683
• LogD (pH = 7.4): 5.6734858
• Log P: 5.6734886
• Molar Refractivity: 94.3344 cm^3
• Polarizability: 33.431858 Å^3
• Polar Surface Area: 25.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 5.971

Product Information

• Purity: 95%