(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-3-(prop-2-yn-1-yl)-1,3-thiazolidine-2,4-dione

• ChemBase ID: 121859
• Molecular Formular: C11H6ClNO2S2
• Molecular Mass: 283.75384
• Monoisotopic Mass: 282.95284812
• SMILES: N1(C(=O)S/C(=C/c2sc(cc2)Cl)/C1=O)CC#C
• Canonical SMILES: Clc1ccc(s1)/C=C\1/SC(=O)N(C1=O)CC#C
• InChI: InChI=1S/C11H6ClNO2S2/c1-2-5-13-10(14)8(17-11(13)15)6-7-3-4-9(12)16-7/h1,3-4,6H,5H2/b8-6+
• InChIKey: IJKLSHQUDALOKZ-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(5-chlorothiophen-2-yl)methylidene]-3-(prop-2-yn-1-yl)-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: (5E)-5-[(5-chlorothiophen-2-yl)methylidene]-3-(prop-2-yn-1-yl)-1,3-thiazolidine-2,4-dione
• Synonyms: (E)-5-((5-chlorothiophen-2-yl)methylene)-3-(prop-2-yn-1-yl)thiazolidine-2,4-dione

Database IDs

• PubChem SID: 162216212
• PubChem CID: 5797274

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9846401
• LogD (pH = 7.4): 2.9846401
• Log P: 2.9846401
• Molar Refractivity: 69.5525 cm^3
• Polarizability: 26.29569 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true