2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one

• ChemBase ID: 154851
• Molecular Formular: C15H11BrClNO2S
• Molecular Mass: 384.67534
• Monoisotopic Mass: 382.93823928
• SMILES: c1cc(cc(c1)Br)C1N(C(=O)CS1)c1cc(ccc1O)Cl
• Canonical SMILES: Clc1ccc(c(c1)N1C(=O)CSC1c1cccc(c1)Br)O
• InChI: InChI=1S/C15H11BrClNO2S/c16-10-3-1-2-9(6-10)15-18(14(20)8-21-15)12-7-11(17)4-5-13(12)19/h1-7,15,19H,8H2
• InChIKey: KEGQNJITMFBVAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one
• IUPAC Traditional name: 2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one
• Synonyms: 2-(3-Bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-4-thiazolidinone; CK-0993548; CK-548

Database IDs

• CAS Number: 388604-55-5
• MDL Number: MFCD01844273
• PubChem SID: 162248989
• PubChem CID: 4384081

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.110443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.24756
• LogD (pH = 7.4): 4.171911
• Log P: 4.248616
• Molar Refractivity: 88.5478 cm^3
• Polarizability: 34.284367 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Solubility: DMSO: soluble24 mg/mL
• Apperance: solid

Safety Information

• Storage Condition: desiccated
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-50
• Safety Statements: 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C15H11BrClNO2S

DETAILS

Sigma Aldrich - C7499

Biochem/physiol Actions
CK-548 inhibits the activity of actin-related protein (Arp)2/3 complex by inserting into the hydrophobic core of Arp3 and altering its conformation: inhibits