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MS2734

CAT: 0013-GTR19208626-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208626-01Size:25 mg
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Description
MS2734
CAS Number
1639209-60-1
Smiles
CC (C) (C) C1=CC=C (\C=C2/SC (=O) NC2=O) C=C1
Molecular Formula
C14H15NO2S
Molecular Weight
261.34
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(5Z)-5-[(4-tert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CAS Number1639209-60-1
PubChem CID6374855
IUPAC Name(5Z)-5-[(4-tert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
Molecular FormulaC14H15NO2S
Molecular Weight261.34
XLogP3.9
Topological Polar Surface Area71.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count18
Formal Charge0
Complexity387
SMILES
CC(C)(C)C1=CC=C(C=C1)/C=C\2/C(=O)NC(=O)S2
InChI
InChI=1S/C14H15NO2S/c1-14(2,3)10-6-4-9(5-7-10)8-11-12(16)15-13(17)18-11/h4-8H,1-3H3,(H,15,16,17)/b11-8-
InChIKey
LCMWJRBNDRHCJL-FLIBITNWSA-N
Chemical Structure
2D Structure
2D structure of (5Z)-5-[(4-tert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CAS: 1639209-60-1
CID: 6374855
Formula: C14H15NO2S
MW: 261.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight261.34
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass261.08234989
Monoisotopic Mass261.08234989
Topological Polar Surface Area71.5 Ų
Heavy Atom Count18
Formal Charge0
Complexity387
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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