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D77 50mg

CAT: 0628-A20905-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A20905-50Size:50 mg
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CAS Number
497836-10-9

Chemical Information

4-[[5-bromo-4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid
CAS Number497836-10-9
PubChem CID6007633
IUPAC Name4-[[5-bromo-4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid
Molecular FormulaC28H22BrNO7S
Molecular Weight596.4
XLogP5.8
Topological Polar Surface Area136
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count38
Formal Charge0
Complexity913
SMILES
CCOC1=C(C=C(C(=C1)/C=C\2/C(=O)N(C(=O)S2)CC(=O)C3=CC=CC=C3)Br)OCC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C28H22BrNO7S/c1-2-36-23-12-20(21(29)14-24(23)37-16-17-8-10-19(11-9-17)27(33)34)13-25-26(32)30(28(35)38-25)15-22(31)18-6-4-3-5-7-18/h3-14H,2,15-16H2,1H3,(H,33,34)/b25-13-
InChIKey
UZYMVECXXFVCGS-MXAYSNPKSA-N
Chemical Structure
2D Structure
2D structure of 4-[[5-bromo-4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid
CAS: 497836-10-9
CID: 6007633
Formula: C28H22BrNO7S
MW: 596.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight596.4
XLogP35.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass595.03004
Monoisotopic Mass595.03004
Topological Polar Surface Area136 Ų
Heavy Atom Count38
Formal Charge0
Complexity913
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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