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Litronesib Racemate 10mg

CAT: 0628-A21498-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A21498-10Size:10 mg
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CAS Number
546111-97-1

Chemical Information

Litronesib Racemate
CAS Number546111-97-1
PubChem CID11272219
IUPAC NameN-[4-(2,2-dimethylpropanoyl)-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
Molecular FormulaC23H37N5O4S2
Molecular Weight511.7
XLogP3.1
Topological Polar Surface Area154
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Heavy Atom Count34
Formal Charge0
Complexity865
SMILES
CCNCCS(=O)(=O)NCC1(N(N=C(S1)NC(=O)C(C)(C)C)C(=O)C(C)(C)C)C2=CC=CC=C2
InChI
InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)
InChIKey
YVAFBXLHPINSIK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Litronesib Racemate
CAS: 546111-97-1
CID: 11272219
Formula: C23H37N5O4S2
MW: 511.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight511.7
XLogP33.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass511.22869703
Monoisotopic Mass511.22869703
Topological Polar Surface Area154 Ų
Heavy Atom Count34
Formal Charge0
Complexity865
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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