(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-1,3-thiazolidin-4-one

• ChemBase ID: 230657
• Molecular Formular: C11H8N2OS2
• Molecular Mass: 248.32402
• Monoisotopic Mass: 248.00780489
• SMILES: c1(nc2c(s1)cccc2)/C=C\1/NC(=O)CS1
• Canonical SMILES: O=C1CS/C(=C\c2nc3c(s2)cccc3)/N1
• InChI: InChI=1S/C11H8N2OS2/c14-9-6-15-10(13-9)5-11-12-7-3-1-2-4-8(7)16-11/h1-5H,6H2,(H,13,14)/b10-5-
• InChIKey: XJWRTKVKIVPNKO-YHYXMXQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-1,3-thiazolidin-4-one
• IUPAC Traditional name: (2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-1,3-thiazolidin-4-one
• Synonyms: 2-Benzothiazol-2-ylmethylene-thiazolidin-4-one

Database IDs

• MDL Number: MFCD06254581
• PubChem SID: 164286567
• PubChem CID: 5779797

CALCULATED PROPERTIES

• Acid pKa: 12.292485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2352738
• LogD (pH = 7.4): 2.2353766
• Log P: 2.235383
• Molar Refractivity: 74.9411 cm^3
• Polarizability: 26.377796 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 0.933

Product Information

• Purity: 95%