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CL-55

CAT: 0013-GTR19200464-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19200464-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CL-55
CAS Number
1370706-59-4
Field of Research
Infectious Disease & Virology
Smiles
C (N1N=C (C (NC2=C (F) C=C (F) C=C2) =O) SCC1=O) C3=CC (OCC) =C (O) C=C3
Molecular Formula
C19H17F2N3O4S
Molecular Weight
421.42
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-(2,4-difluorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]-5-oxo-1,3,4-thiadiazine-2-carboxamide
CAS Number1370706-59-4
PubChem CID132512026
IUPAC NameN-(2,4-difluorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]-5-oxo-1,3,4-thiadiazine-2-carboxamide
Molecular FormulaC19H17F2N3O4S
Molecular Weight421.4
XLogP3.2
Topological Polar Surface Area117
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity639
SMILES
CCOC1=C(C=CC(=C1)CN2C(=O)CSC(=N2)C(=O)NC3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C19H17F2N3O4S/c1-2-28-16-7-11(3-6-15(16)25)9-24-17(26)10-29-19(23-24)18(27)22-14-5-4-12(20)8-13(14)21/h3-8,25H,2,9-10H2,1H3,(H,22,27)
InChIKey
DAKWAZGLXWXDBB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2,4-difluorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]-5-oxo-1,3,4-thiadiazine-2-carboxamide
CAS: 1370706-59-4
CID: 132512026
Formula: C19H17F2N3O4S
MW: 421.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight421.4
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass421.09078353
Monoisotopic Mass421.09078353
Topological Polar Surface Area117 Ų
Heavy Atom Count29
Formal Charge0
Complexity639
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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