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MID-1

CAT: 0127-BUP12084-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12084-03Size:25 mg
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CAS Number
312608-54-1
Purity
=98%
Smiles
CCOc1ccc(cc1)C(=O)Nc1ncc(s1)[N+]([O-])=O

Chemical Information

4-Ethoxy-N-(5-nitrothiazol-2-yl)benzamide
CAS Number312608-54-1
PubChem CID2858708
IUPAC Name4-ethoxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide
Molecular FormulaC12H11N3O4S
Molecular Weight293.30
XLogP3.3
Topological Polar Surface Area125
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity355
SMILES
CCOC1=CC=C(C=C1)C(=O)NC2=NC=C(S2)[N+](=O)[O-]
InChI
InChI=1S/C12H11N3O4S/c1-2-19-9-5-3-8(4-6-9)11(16)14-12-13-7-10(20-12)15(17)18/h3-7H,2H2,1H3,(H,13,14,16)
InChIKey
LMDLIMGAGZHZSR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Ethoxy-N-(5-nitrothiazol-2-yl)benzamide
CAS: 312608-54-1
CID: 2858708
Formula: C12H11N3O4S
MW: 293.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight293.30
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass293.04702701
Monoisotopic Mass293.04702701
Topological Polar Surface Area125 Ų
Heavy Atom Count20
Formal Charge0
Complexity355
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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