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Molecule
Methazolamide
CAS: 554-57-4 · C5H8N4O3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 554-57-4
- Molecular Formula
- C5H8N4O3S2
- Molecular Mass
- 236.28 g/mol
Identifiers
CAS Registry Number
554-57-4
SMILES
CC(=O)N=c1sc(S(N)(=O)=O)nn1C
InChI Key
FLOSMHQXBMRNHR-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)
Names and Synonyms
- Methazolamide Common Name
- Acetamide, N-[5-(aminosulfonyl)-3-methyl-1,3,4-thiadiazol-2(3H)-ylidene]- Synonym
- Acetamide, N-(4-methyl-2-sulfamoyl-Δ2-1,3,4-thiadiazolin-5-ylidene)- Synonym
- N-[5-(Aminosulfonyl)-3-methyl-1,3,4-thiadiazol-2(3H)-ylidene]acetamide Synonym
- 5-Acetylimino-4-methyl-Δ2-1,3,4-thiadiazoline-2-sulfonamide Synonym
- Methazolamide Synonym
- Methenamide Synonym
- N-(4-Methyl-2-sulfamoyl-Δ2-1,3,4-thiadiazolin-5-ylidene)acetamide Synonym
- Neptazane Synonym
- Neptazaneat Synonym
- L 584601 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.28 g/mol | CAS Common Chemistry |
| 236.278 g/mol | RDKit | |
| 237.149 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N=C1SC(=NN1C)S(=O)(=O)N)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=FLOSMHQXBMRNHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 213-214 °C | CAS Common Chemistry |
| Name | Methazolamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 107.41 Ų | RDKit |
| LogP | -1.4237999999999997 | RDKit |
| -1.4238 | RDKit | |
| Molar Refractivity | 48.702200000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 236.003782116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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 = 236.28 g/mol. Edit any field — others recompute live.
