6-(2,3-dihydro-1,3-benzothiazol-2-ylidene)cyclohexa-2,4-dien-1-one

• ChemBase ID: 109786
• Molecular Formular: C13H9NOS
• Molecular Mass: 227.28166
• Monoisotopic Mass: 227.04048491
• SMILES: O=C1C=CC=C/C/1=c/1\[nH]c2ccccc2s1
• Canonical SMILES: O=C1C=CC=C/C/1=c\1/sc2c([nH]1)cccc2
• InChI: InChI=1S/C13H9NOS/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-8,14H
• InChIKey: NSDGEQWRYXOZLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dihydro-1,3-benzothiazol-2-ylidene)cyclohexa-2,4-dien-1-one
• IUPAC Traditional name: 6-(3H-1,3-benzothiazol-2-ylidene)cyclohexa-2,4-dien-1-one
• Synonyms: 2-(o-HYDROXYPHENYL)BENZOTHIAZOLE

Database IDs

• CAS Number: 3411-95-8
• EC Number: 222-299-9
• PubChem SID: 162096306
• PubChem CID: 5376551

CALCULATED PROPERTIES

• Acid pKa: 13.28841
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0025358
• LogD (pH = 7.4): 3.0025353
• Log P: 3.002536
• Molar Refractivity: 80.7271 cm^3
• Polarizability: 25.30144 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: SJ7360000

DETAILS

MP Biomedicals - 05212581

MP Biomedicals Rare Chemical collection