5-chloro-2,3-dihydro-1,3-benzothiazol-2-one

• ChemBase ID: 75116
• Molecular Formular: C7H4ClNOS
• Molecular Mass: 185.63076
• Monoisotopic Mass: 184.97021243
• SMILES: O=c1sc2ccc(cc2[nH]1)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(=O)s2
• InChI: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
• InChIKey: NOVHYVKPKWACML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 5-chloro-3H-1,3-benzothiazol-2-one
• Synonyms: 5-Chloro-2,3-dihydro-2-oxo-1,3-benzothiazole; 5-Chloro-1,3-benzothiazol-2(3H)-one

Database IDs

• CAS Number: 20600-44-6
• MDL Number: MFCD00060125
• PubChem SID: 162040034
• PubChem CID: 603829

CALCULATED PROPERTIES

• Acid pKa: 11.131123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.593558
• LogD (pH = 7.4): 2.5934825
• Log P: 2.593559
• Molar Refractivity: 47.5123 cm^3
• Polarizability: 17.61348 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant