{[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene}[(3,4-dichlorophenyl)methoxy]amine

• ChemBase ID: 154267
• Molecular Formular: C19H12Cl3N3OS
• Molecular Mass: 436.74208
• Monoisotopic Mass: 434.97666606
• SMILES: c1cc(ccc1c1c(n2ccsc2n1)/C=N/OCc1ccc(c(c1)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc2n(c1/C=N/OCc1ccc(c(c1)Cl)Cl)ccs2
• InChI: InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2
• InChIKey: ZQWBOKJVVYNKTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene}[(3,4-dichlorophenyl)methoxy]amine
• IUPAC Traditional name: {[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene}[(3,4-dichlorophenyl)methoxy]amine
• Synonyms: 6-(4-Chlorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime; CITCO

Database IDs

• CAS Number: 338404-52-7
• MDL Number: MFCD00139608
• PubChem SID: 162248406; 24724448
• PubChem CID: 9600409

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.3864455
• LogD (pH = 7.4): 6.3870916
• Log P: 6.3871
• Molar Refractivity: 122.0691 cm^3
• Polarizability: 43.26372 Å^3
• Polar Surface Area: 38.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble28 mg/mL; H2O: insoluble
• Apperance: solid

Safety Information

• Storage Condition: desiccated
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H12N3OCl3S

DETAILS

Sigma Aldrich - C6240

Biochem/physiol Actions
CITCO is a constitutive androstane receptor (CAR) agonist; nuclear receptor NR113 agonist.