(2E)-3-phenyl-N-(2,2,2-trichloro-1-{[(4-chlorophenyl)carbamothioyl]amino}ethyl)prop-2-enamide

• ChemBase ID: 154633
• Molecular Formular: C18H15Cl4N3OS
• Molecular Mass: 463.2082
• Monoisotopic Mass: 460.96899384
• SMILES: c1ccc(cc1)/C=C/C(=O)NC(C(Cl)(Cl)Cl)NC(=S)Nc1ccc(cc1)Cl
• Canonical SMILES: O=C(NC(C(Cl)(Cl)Cl)NC(=S)Nc1ccc(cc1)Cl)/C=C/c1ccccc1
• InChI: InChI=1S/C18H15Cl4N3OS/c19-13-7-9-14(10-8-13)23-17(27)25-16(18(20,21)22)24-15(26)11-6-12-4-2-1-3-5-12/h1-11,16H,(H,24,26)(H2,23,25,27)
• InChIKey: TVNBASWNLOIQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-phenyl-N-(2,2,2-trichloro-1-{[(4-chlorophenyl)carbamothioyl]amino}ethyl)prop-2-enamide; 3-phenyl-N-(2,2,2-trichloro-1-{[(4-chlorophenyl)carbamothioyl]amino}ethyl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-phenyl-N-(2,2,2-trichloro-1-{[(4-chlorophenyl)carbamothioyl]amino}ethyl)prop-2-enamide; 3-phenyl-N-(2,2,2-trichloro-1-{[(4-chlorophenyl)carbamothioyl]amino}ethyl)prop-2-enamide
• Synonyms: Sal003; (2E)-3-Phenyl-N-[2,2,2-trichloro-1-[[[(4-chlorophenyl)amino]thioxomethyl]amino]ethyl]-2-propenamide; 3-Phenyl-N-(2,2,2-trichloro-1-((((4-chlorophenyl)amino)carbonothioyl)amino)ethyl)acrylamide; Sal003

Database IDs

• CAS Number: 1164470-53-4
• MDL Number: MFCD00361095
• PubChem SID: 162248771
• PubChem CID: 5717737

CALCULATED PROPERTIES

• Acid pKa: 9.050735
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 5.877218
• LogD (pH = 7.4): 5.8684964
• Log P: 5.87733
• Molar Refractivity: 119.792 cm^3
• Polarizability: 45.12883 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ≥10 mg/mL
• Apperance: white to off-white powder

Safety Information

• Storage Condition: desiccated; protect from light
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: Others

Product Information

• Purity: ≥98% (HPLC)
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C18H15Cl4N3OS

DETAILS

Sigma Aldrich - S4451

Biochem/physiol Actions
Sal003 is a potent and cell-permeable eIF-2a phosphatase inhibitor.