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HMS607P03

CAT: 0013-GTR19211501-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19211501-02Size:50 mg
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Description
HMS607P03
CAS Number
361198-09-6
Field of Research
Epigenetics & Chromatin, Molecular Biology
Smiles
O=C1N (C2=NC=3C (S2) =CC=CC3) N=C (CSC4=CC=C (Cl) C=C4) C1=CNCC=5C=C6C (=CC5) OCO6
Molecular Formula
C26H19ClN4O3S2
Molecular Weight
535.04
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(E)-4-(((benzo[d][1,3]dioxol-5-ylmethyl)amino)methylene)-1-(benzo[d]thiazol-2-yl)-3-(((4-chlorophenyl)thio)methyl)-1H-pyrazol-5(4H)-one
CAS Number361198-09-6
PubChem CID4192636
IUPAC Name4-(1,3-benzodioxol-5-ylmethyliminomethyl)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrazol-3-one
Molecular FormulaC26H19ClN4O3S2
Molecular Weight535.0
XLogP6.2
Topological Polar Surface Area130
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity868
SMILES
C1OC2=C(O1)C=C(C=C2)CN=CC3=C(NN(C3=O)C4=NC5=CC=CC=C5S4)CSC6=CC=C(C=C6)Cl
InChI
InChI=1S/C26H19ClN4O3S2/c27-17-6-8-18(9-7-17)35-14-21-19(13-28-12-16-5-10-22-23(11-16)34-15-33-22)25(32)31(30-21)26-29-20-3-1-2-4-24(20)36-26/h1-11,13,30H,12,14-15H2
InChIKey
YLNRHPJVTBWESN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (E)-4-(((benzo[d][1,3]dioxol-5-ylmethyl)amino)methylene)-1-(benzo[d]thiazol-2-yl)-3-(((4-chlorophenyl)thio)methyl)-1H-pyrazol-5(4H)-one
CAS: 361198-09-6
CID: 4192636
Formula: C26H19ClN4O3S2
MW: 535.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight535.0
XLogP36.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass534.0587105
Monoisotopic Mass534.0587105
Topological Polar Surface Area130 Ų
Heavy Atom Count36
Formal Charge0
Complexity868
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T69365-01HMS607P03

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