6-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

• ChemBase ID: 228789
• Molecular Formular: C18H21NO3S2
• Molecular Mass: 363.49424
• Monoisotopic Mass: 363.09628554
• SMILES: N1(C(=S)S/C(=C\c2ccc(cc2)CC)/C1=O)CCCCCC(=O)O
• Canonical SMILES: CCc1ccc(cc1)/C=C/1\SC(=S)N(C1=O)CCCCCC(=O)O
• InChI: InChI=1S/C18H21NO3S2/c1-2-13-7-9-14(10-8-13)12-15-17(22)19(18(23)24-15)11-5-3-4-6-16(20)21/h7-10,12H,2-6,11H2,1H3,(H,20,21)/b15-12-
• InChIKey: XAUGGZNAAJOCKK-QINSGFPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• IUPAC Traditional name: 6-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• Synonyms: 6-[5-(4-Ethyl-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-hexanoic acid

Database IDs

• MDL Number: MFCD02990408
• PubChem SID: 164284699
• PubChem CID: 1560536

CALCULATED PROPERTIES

• Acid pKa: 4.2877007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5782251
• LogD (pH = 7.4): 1.8423753
• Log P: 4.814289
• Molar Refractivity: 103.4918 cm^3
• Polarizability: 39.712433 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%