3-[(2-hydroxyethyl)sulfanyl]-6,6-dimethyl-1-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-4-one

• ChemBase ID: 129720
• Molecular Formular: C15H17NO2S3
• Molecular Mass: 339.49598
• Monoisotopic Mass: 339.04214179
• SMILES: s1ccnc1c1sc(SCCO)c2c1CC(C)(C)CC2=O
• Canonical SMILES: OCCSc1sc(c2c1C(=O)CC(C2)(C)C)c1nccs1
• InChI: InChI=1S/C15H17NO2S3/c1-15(2)7-9-11(10(18)8-15)14(20-6-4-17)21-12(9)13-16-3-5-19-13/h3,5,17H,4,6-8H2,1-2H3
• InChIKey: QILRYFCEXLFIDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxyethyl)sulfanyl]-6,6-dimethyl-1-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-4-one
• IUPAC Traditional name: 3-[(2-hydroxyethyl)sulfanyl]-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one
• Synonyms: TB-21007

Database IDs

• CAS Number: 207306-50-1
• PubChem SID: 162224009
• PubChem CID: 6918633
• Wikipedia Title: TB-21007

CALCULATED PROPERTIES

• Acid pKa: 15.419384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1732166
• LogD (pH = 7.4): 3.1733263
• Log P: 3.1733277
• Molar Refractivity: 98.9646 cm^3
• Polarizability: 34.8315 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true