2-(1,3-benzothiazol-2-yl)benzoyl chloride

• ChemBase ID: 264884
• Molecular Formular: C14H8ClNOS
• Molecular Mass: 273.73742
• Monoisotopic Mass: 273.00151256
• SMILES: c1(nc2c(s1)cccc2)c1c(C(=O)Cl)cccc1
• Canonical SMILES: ClC(=O)c1ccccc1c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H8ClNOS/c15-13(17)9-5-1-2-6-10(9)14-16-11-7-3-4-8-12(11)18-14/h1-8H
• InChIKey: MWPZDVATHVMIHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)benzoyl chloride
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)benzoyl chloride
• Synonyms: 2-(1,3-benzothiazol-2-yl)benzoyl chloride

Database IDs

• MDL Number: MFCD14705664
• PubChem SID: 164320794
• PubChem CID: 20556613

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.32907
• LogD (pH = 7.4): 4.3291535
• Log P: 4.3291545
• Molar Refractivity: 83.345 cm^3
• Polarizability: 29.648054 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.602

Product Information

• Purity: 95%