(5Z)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

• ChemBase ID: 234674
• Molecular Formular: C8H5NO2S2
• Molecular Mass: 211.2608
• Monoisotopic Mass: 210.97617041
• SMILES: N1C(=O)S/C(=C\c2sccc2)/C1=O
• Canonical SMILES: O=C1NC(=O)/C(=C/c2cccs2)/S1
• InChI: InChI=1S/C8H5NO2S2/c10-7-6(13-8(11)9-7)4-5-2-1-3-12-5/h1-4H,(H,9,10,11)/b6-4-
• InChIKey: DOOLJLRRQAYVGK-XQRVVYSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: (5Z)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
• Synonyms: (5Z)-5-(thien-2-ylmethylene)-1,3-thiazolidine-2,4-dione

Database IDs

• MDL Number: MFCD02172403
• PubChem SID: 164290584
• PubChem CID: 1421105

CALCULATED PROPERTIES

• Acid pKa: 7.899018
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7611307
• LogD (pH = 7.4): 1.64484
• Log P: 1.7628404
• Molar Refractivity: 53.1109 cm^3
• Polarizability: 19.909292 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%