2-[(2E)-2-[(E)-2-[(5-bromothiophen-2-yl)methylidene]hydrazin-1-ylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

• ChemBase ID: 261087
• Molecular Formular: C10H8BrN3O3S2
• Molecular Mass: 362.22282
• Monoisotopic Mass: 360.91904513
• SMILES: N1/C(=N\N=C\c2sc(cc2)Br)/SC(C1=O)CC(=O)O
• Canonical SMILES: OC(=O)CC1S/C(=N/N=C/c2ccc(s2)Br)/NC1=O
• InChI: InChI=1S/C10H8BrN3O3S2/c11-7-2-1-5(18-7)4-12-14-10-13-9(17)6(19-10)3-8(15)16/h1-2,4,6H,3H2,(H,15,16)(H,13,14,17)/b12-4+
• InChIKey: AFROSEMYZNHCMC-UUILKARUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-2-[(E)-2-[(5-bromothiophen-2-yl)methylidene]hydrazin-1-ylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• IUPAC Traditional name: [(2E)-2-[(E)-2-[(5-bromothiophen-2-yl)methylidene]hydrazin-1-ylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• Synonyms: 2-[2-[2-[(5-bromothiophen-2-yl)methylidene]hydrazin-1-ylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

Database IDs

• MDL Number: MFCD03321317
• PubChem SID: 164316997
• PubChem CID: 16240270

CALCULATED PROPERTIES

• Acid pKa: 3.955234
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6988079
• LogD (pH = 7.4): -0.93406016
• Log P: 2.2513282
• Molar Refractivity: 74.8977 cm^3
• Polarizability: 28.789036 Å^3
• Polar Surface Area: 91.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280°C
• Hydrophobicity(logP): 1.244

Product Information

• Purity: 95%