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Sal 003

CAT: 0607-A4541-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-A4541-50Size:50 mg
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Description
Cellular phosphatase complex inhibitor
CAS Number
1164470-53-4
Product Name Alternative
(E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
Field of Research
Chromatin Epigenetics Protein Ser Thr Phosphatases
Purity
0.9908
Form
A solid
Solubility
insoluble in H2O; insoluble in EtOH; ≥20.15 mg/mL in DMSO
Smiles
C1=CC=C(C=C1)C=CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=C(C=C2)Cl
Molecular Formula
C18H15Cl4N3OS
Molecular Weight
463.21
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

(2E)-3-phenyl-N-(2,2,2-trichloro-1-(((4-chlorophenyl)carbamothioyl)amino)ethyl)prop-2-enamide, (2E)-3-phenyl-N-(2,2,2-trichloro-1-((
CAS Number1164470-53-4
PubChem CID5717737
IUPAC Name(E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
Molecular FormulaC18H15Cl4N3OS
Molecular Weight463.2
XLogP5.6
Topological Polar Surface Area85.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity527
SMILES
C1=CC=C(C=C1)/C=C/C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=C(C=C2)Cl
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)/b11-6+
InChIKey
TVNBASWNLOIQML-IZZDOVSWSA-N
Chemical Structure
2D Structure
2D structure of (2E)-3-phenyl-N-(2,2,2-trichloro-1-(((4-chlorophenyl)carbamothioyl)amino)ethyl)prop-2-enamide, (2E)-3-phenyl-N-(2,2,2-trichloro-1-((
CAS: 1164470-53-4
CID: 5717737
Formula: C18H15Cl4N3OS
MW: 463.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.2
XLogP35.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass462.966044
Monoisotopic Mass460.968994
Topological Polar Surface Area85.3 Ų
Heavy Atom Count27
Formal Charge0
Complexity527
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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