2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

• ChemBase ID: 155871
• Molecular Formular: C16H13IN2OS
• Molecular Mass: 408.25669
• Monoisotopic Mass: 407.97933205
• SMILES: Cc1ccc2c(c1)sc(n2)c1ccc(cc1)NC(=O)CI
• Canonical SMILES: ICC(=O)Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C
• InChI: InChI=1S/C16H13IN2OS/c1-10-2-7-13-14(8-10)21-16(19-13)11-3-5-12(6-4-11)18-15(20)9-17/h2-8H,9H2,1H3,(H,18,20)
• InChIKey: PKLHKGNTARKGAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
• IUPAC Traditional name: 2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
• Synonyms: 2-[4-(Iodoacetamido)phenyl]-6-methylbenzothiazole

Database IDs

• CAS Number: 87992-62-9
• MDL Number: MFCD00674529
• PubChem SID: 24880883; 162250009
• PubChem CID: 5155423

CALCULATED PROPERTIES

• Acid pKa: 13.277632
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.834702
• LogD (pH = 7.4): 4.8349314
• Log P: 4.8349347
• Molar Refractivity: 105.2183 cm^3
• Polarizability: 37.36313 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: alcohols: soluble; chloroform: soluble; DMF: soluble
• Melting Point: 216 °C(lit.)
• Fluorescence: λex 345 nm; λem 383 nm in methanol

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H413
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (TLC)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C16H13IN2OS