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Molecule
2-(Acetylamino)-5-Nitrothiazole
CAS: 140-40-9 · C5H5N3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 140-40-9
- Molecular Formula
- C5H5N3O3S
- Molecular Mass
- 187.18 g/mol
Identifiers
CAS Registry Number
140-40-9
SMILES
CC(O)=Nc1ncc([N+](=O)[O-])s1
InChI Key
UJRRDDHEMZLWFI-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N3O3S/c1-3(9)7-5-6-2-4(12-5)8(10)11/h2H,1H3,(H,6,7,9)
Names and Synonyms
- 2-(Acetylamino)-5-Nitrothiazole Synonym
- Enheptin A Synonym
- Acetamide, N-(5-nitro-2-thiazolyl)- Synonym
- Thiazole, 2-acetamido-5-nitro- Synonym
- N-(5-Nitro-2-thiazolyl)acetamide Synonym
- 2-Acetamido-5-nitrothiazole Synonym
- Acetyl enheptin Synonym
- Acinitrazole Synonym
- Aminitrozole Synonym
- Pleocide Synonym
- Trichlorad Synonym
- Trichorad Synonym
- Trichoral Synonym
- Tricolaval Synonym
- Tritheon Synonym
- Lavoflagin Synonym
- 2-(Acetylamino)-5-nitrothiazole Synonym
- 5-Nitro-2-acetamidothiazole Synonym
- Gynofon Synonym
- Cyzine Premix Synonym
- Nitazol Synonym
- Trichocid Synonym
- Acinitrazol Synonym
- Trikolaval Synonym
- Tricosteril Synonym
- Ametoterina Synonym
- Aminitrozol Synonym
- Tricogen Synonym
- Trichoman Synonym
- Tricoral Synonym
- Nithiamide Synonym
- Nitazole Synonym
- CL 5279 Synonym
- NSC 31539 Synonym
- NSC 45914 Synonym
- N-(5-Nitro-1,3-thiazol-2-yl)acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.18 g/mol | CAS Common Chemistry |
| 187.173 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=NC=C(S1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N3O3S/c1-3(9)7-5-6-2-4(12-5)8(10)11/h2H,1H3,(H,6,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=UJRRDDHEMZLWFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 264.5 °C | CAS Common Chemistry |
| Name | 2-(Acetylamino)-5-nitrothiazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.62 Ų | RDKit |
| LogP | 1.6592 | RDKit |
| Molar Refractivity | 44.16620000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 187.00516202 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 187.18 g/mol. Edit any field — others recompute live.
