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BTSA1

CAT: 0127-BUP09959-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09959-05Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
314761-14-3
Purity
=95%
Smiles
O=C1N(N=C(\C1=N/Nc1nccs1)c1ccccc1)c1nc(cs1)-c1ccccc1

Chemical Information

(4E)-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-4-(1,3-thiazol-2-ylhydrazinylidene)pyrazol-3-one
CAS Number314761-14-3
PubChem CID3857348
IUPAC Name5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-3-one
Molecular FormulaC21H14N6OS2
Molecular Weight430.5
XLogP5.5
Topological Polar Surface Area139
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity689
SMILES
C1=CC=C(C=C1)C2=CSC(=N2)N3C(=O)C(=C(N3)C4=CC=CC=C4)N=NC5=NC=CS5
InChI
InChI=1S/C21H14N6OS2/c28-19-18(24-25-20-22-11-12-29-20)17(15-9-5-2-6-10-15)26-27(19)21-23-16(13-30-21)14-7-3-1-4-8-14/h1-13,26H
InChIKey
CTRCXGFSYFTJIW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4E)-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-4-(1,3-thiazol-2-ylhydrazinylidene)pyrazol-3-one
CAS: 314761-14-3
CID: 3857348
Formula: C21H14N6OS2
MW: 430.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.5
XLogP35.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass430.06705144
Monoisotopic Mass430.06705144
Topological Polar Surface Area139 Ų
Heavy Atom Count30
Formal Charge0
Complexity689
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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