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Molecule
2-Benzothiazolinone, Hydrazone
CAS: 615-21-4 · C7H7N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 615-21-4
- Molecular Formula
- C7H7N3S
- Molecular Mass
- 165.22 g/mol
Identifiers
CAS Registry Number
615-21-4
SMILES
NNc1nc2ccccc2s1
InChI Key
JYSUYJCLUODSLN-UHFFFAOYSA-N
InChI
InChI=1S/C7H7N3S/c8-10-7-9-5-3-1-2-4-6(5)11-7/h1-4H,8H2,(H,9,10)
Names and Synonyms
- 2-Benzothiazolinone, Hydrazone Systematic Name
- Benzothiazole, 2-hydrazinyl- Synonym
- Benzothiazole, 2-hydrazino- Synonym
- 2(3H)-Benzothiazolone, hydrazone Synonym
- 2-Benzothiazolinone, hydrazone Synonym
- 2-Hydrazinylbenzothiazole Synonym
- 2-Hydrazinobenzothiazole Synonym
- (2-Benzothiazolyl)hydrazine Synonym
- 2-Hydrazonobenzothiazole Synonym
- NSC 315248 Synonym
- NSC 3271 Synonym
- Hydrazinobenzothiazole Synonym
- 2-Hydrazinyl-1,3-benzothiazole Synonym
- 2-Hydrazinylbenzo[d]thiazole Synonym
- 1,3-Benzothiazol-2-ylhydrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.22 g/mol | CAS Common Chemistry |
| 165.22099999999998 g/mol | RDKit | |
| 165.221 g/mol | RDKit | |
| 165.214 g/mol | chempirical lib | |
| Canonical SMILES | N(N)=C1SC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N3S/c8-10-7-9-5-3-1-2-4-6(5)11-7/h1-4H,8H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=JYSUYJCLUODSLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205 °C | CAS Common Chemistry |
| Name | 2-Benzothiazolinone, hydrazone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.94 Ų | RDKit |
| LogP | 1.5819 | RDKit |
| Molar Refractivity | 47.43010000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 165.036068224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 165.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7N3S.
